AID
int64 587
594
| SID
int64 842k
11.1M
| SID Group
int64 11
59.1k
| CID
int64 199
136M
| Activity Outcome
stringclasses 1
value | Activity Name
float64 | Activity Qualifier
float64 | Activity Value
float64 | Protein Accession
float64 | Gene ID
float64 | Target TaxID
float64 | PMID
float64 | smiles
stringlengths 8
226
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
587 | 4,263,041 | 53,551 | 1,247,498 | Active | null | null | null | null | null | null | null | CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12 |
587 | 11,112,702 | 58,475 | 6,604,382 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
587 | 4,257,849 | 48,398 | 1,258,835 | Active | null | null | null | null | null | null | null | COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2 |
587 | 11,111,672 | 57,447 | 4,971 | Active | null | null | null | null | null | null | null | C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C |
587 | 11,112,113 | 57,888 | 6,604,182 | Active | null | null | null | null | null | null | null | CC(=O)S[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]12 |
587 | 4,254,058 | 44,639 | 3,246,581 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
587 | 4,254,374 | 44,953 | 72,685 | Active | null | null | null | null | null | null | null | CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)/C1=N\c1c(C)cc(O)cc1O |
587 | 11,112,689 | 58,462 | 6,604,373 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
587 | 4,253,737 | 44,320 | 278,672 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21 |
587 | 4,254,230 | 44,810 | 428,781 | Active | null | null | null | null | null | null | null | CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O |
587 | 4,253,824 | 44,407 | 9,595,220 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
587 | 4,254,404 | 44,983 | 461,805 | Active | null | null | null | null | null | null | null | N[C@H](Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O |
587 | 11,112,934 | 58,707 | 6,419,892 | Active | null | null | null | null | null | null | null | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12 |
587 | 3,713,109 | 24,146 | 2,306,089 | Active | null | null | null | null | null | null | null | CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21 |
587 | 3,713,635 | 24,672 | 2,377,519 | Active | null | null | null | null | null | null | null | CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1 |
587 | 3,716,574 | 27,608 | 2,999,671 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21 |
587 | 4,252,983 | 43,570 | 13,399 | Active | null | null | null | null | null | null | null | Nc1n[nH]c2ccccc12 |
587 | 3,716,567 | 27,601 | 2,123,860 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21 |
587 | 4,254,612 | 45,187 | 870,979 | Active | null | null | null | null | null | null | null | O=S(=O)(Cc1ccccc1)N1CCc2ccccc21 |
587 | 847,922 | 5,802 | 5,285,253 | Active | null | null | null | null | null | null | null | CC(C)N1CC2=C(OC(N)=C(C#N)C2c2cccnc2)/C(=C/c2cccnc2)C1 |
587 | 3,712,357 | 23,396 | 2,079,240 | Active | null | null | null | null | null | null | null | Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1 |
587 | 862,610 | 18,596 | 663,844 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23 |
587 | 846,370 | 4,250 | 5,309,506 | Active | null | null | null | null | null | null | null | Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1 |
587 | 3,717,960 | 28,993 | 2,368,170 | Active | null | null | null | null | null | null | null | CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21 |
587 | 847,074 | 4,954 | 649,468 | Active | null | null | null | null | null | null | null | O=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21 |
587 | 850,124 | 8,004 | 652,631 | Active | null | null | null | null | null | null | null | COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1 |
587 | 858,057 | 14,143 | 659,413 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23 |
587 | 858,141 | 14,227 | 659,498 | Active | null | null | null | null | null | null | null | CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1 |
587 | 3,714,323 | 25,358 | 6,602,956 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21 |
587 | 4,244,935 | 36,114 | 3,239,469 | Active | null | null | null | null | null | null | null | O=C(O)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3 |
587 | 855,543 | 11,638 | 62,770 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
587 | 853,401 | 11,281 | 656,056 | Active | null | null | null | null | null | null | null | O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1 |
587 | 859,141 | 15,224 | 660,442 | Active | null | null | null | null | null | null | null | CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1 |
587 | 855,944 | 12,030 | 443,939 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
588 | 4,253,824 | 44,407 | 9,595,220 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
588 | 4,254,374 | 44,953 | 72,685 | Active | null | null | null | null | null | null | null | CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)/C1=N\c1c(C)cc(O)cc1O |
588 | 4,254,230 | 44,810 | 428,781 | Active | null | null | null | null | null | null | null | CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O |
588 | 4,252,983 | 43,570 | 13,399 | Active | null | null | null | null | null | null | null | Nc1n[nH]c2ccccc12 |
588 | 11,111,316 | 57,095 | 151,582 | Active | null | null | null | null | null | null | null | CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O |
588 | 4,265,299 | 55,795 | 2,906,351 | Active | null | null | null | null | null | null | null | CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O |
588 | 4,254,612 | 45,187 | 870,979 | Active | null | null | null | null | null | null | null | O=S(=O)(Cc1ccccc1)N1CCc2ccccc21 |
588 | 11,112,702 | 58,475 | 6,604,382 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
588 | 3,713,109 | 24,146 | 2,306,089 | Active | null | null | null | null | null | null | null | CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21 |
588 | 4,257,849 | 48,398 | 1,258,835 | Active | null | null | null | null | null | null | null | COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2 |
588 | 3,713,635 | 24,672 | 2,377,519 | Active | null | null | null | null | null | null | null | CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1 |
588 | 3,716,567 | 27,601 | 2,123,860 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21 |
588 | 11,112,934 | 58,707 | 6,419,892 | Active | null | null | null | null | null | null | null | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12 |
588 | 3,716,574 | 27,608 | 2,999,671 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21 |
588 | 11,112,689 | 58,462 | 6,604,373 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
588 | 850,124 | 8,004 | 652,631 | Active | null | null | null | null | null | null | null | COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1 |
588 | 858,057 | 14,143 | 659,413 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23 |
588 | 3,712,357 | 23,396 | 2,079,240 | Active | null | null | null | null | null | null | null | Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1 |
588 | 858,141 | 14,227 | 659,498 | Active | null | null | null | null | null | null | null | CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1 |
588 | 862,610 | 18,596 | 663,844 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23 |
588 | 3,714,323 | 25,358 | 6,602,956 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21 |
588 | 855,543 | 11,638 | 62,770 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
588 | 852,623 | 10,503 | 3,098,234 | Active | null | null | null | null | null | null | null | CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)OC1=S |
588 | 855,944 | 12,030 | 443,939 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
588 | 848,038 | 5,918 | 650,462 | Active | null | null | null | null | null | null | null | Cn1c(=O)c(NCCO)c2c3c(cccc31)C(=O)c1ccccc1-2 |
590 | 11,112,236 | 58,010 | 5,280,567 | Active | null | null | null | null | null | null | null | Cc1cc(=O)oc2cc(O)ccc12 |
590 | 11,112,293 | 58,067 | 135,403,646 | Active | null | null | null | null | null | null | null | Nc1nc2n[nH]nc2c(=O)[nH]1 |
590 | 11,111,376 | 57,154 | 6,603,904 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC |
590 | 11,111,095 | 56,874 | 5,281,708 | Active | null | null | null | null | null | null | null | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
590 | 4,263,927 | 54,433 | 2,953,653 | Active | null | null | null | null | null | null | null | Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12 |
590 | 11,112,681 | 58,454 | 673,469 | Active | null | null | null | null | null | null | null | COc1c2c(nc3ccccc13)O[C@H]([C@@](C)(O)CO)C2 |
590 | 11,113,270 | 59,043 | 6,199 | Active | null | null | null | null | null | null | null | O=c1ccc2cc3ccoc3cc2o1 |
590 | 11,112,796 | 58,569 | 6,604,416 | Active | null | null | null | null | null | null | null | CCN[C@@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@@](C)(O)[C@@H](NC)[C@@H]1O |
590 | 11,112,432 | 58,206 | 12,492 | Active | null | null | null | null | null | null | null | C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 |
590 | 11,111,014 | 56,793 | 5,311,191 | Active | null | null | null | null | null | null | null | CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 |
590 | 11,112,223 | 57,997 | 6,760 | Active | null | null | null | null | null | null | null | COc1ccc2c(OC)c3ccoc3nc2c1OC |
590 | 11,112,862 | 58,635 | 6,604,442 | Active | null | null | null | null | null | null | null | COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC |
590 | 11,111,159 | 56,938 | 6,603,845 | Active | null | null | null | null | null | null | null | CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C |
590 | 11,113,286 | 59,059 | 14,987 | Active | null | null | null | null | null | null | null | CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21 |
590 | 11,112,376 | 58,150 | 6,604,259 | Active | null | null | null | null | null | null | null | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12 |
590 | 11,112,976 | 58,749 | 54,705,188 | Active | null | null | null | null | null | null | null | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 |
590 | 11,112,273 | 58,047 | 6,604,225 | Active | null | null | null | null | null | null | null | COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)[C@H](C)CC(=O)C[C@@H]1OC |
590 | 11,111,680 | 57,455 | 4,976 | Active | null | null | null | null | null | null | null | CNCCCC1c2ccccc2C=Cc2ccccc21 |
590 | 11,112,792 | 58,565 | 4,849 | Active | null | null | null | null | null | null | null | NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 |
590 | 11,112,298 | 58,072 | 6,604,230 | Active | null | null | null | null | null | null | null | CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(N)C1 |
590 | 11,112,553 | 58,327 | 2,446 | Active | null | null | null | null | null | null | null | CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC |
590 | 11,111,701 | 57,476 | 5,013 | Active | null | null | null | null | null | null | null | CN1CCN(c2ccc3ccccc3n2)CC1 |
590 | 11,113,254 | 59,027 | 3,397,945 | Active | null | null | null | null | null | null | null | C[N+]1=Cc2cc3c(cc2CC1)OCO3 |
590 | 11,112,617 | 58,391 | 6,603,743 | Active | null | null | null | null | null | null | null | N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O |
590 | 11,111,535 | 57,313 | 4,431 | Active | null | null | null | null | null | null | null | COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 |
590 | 11,111,266 | 57,045 | 1,748 | Active | null | null | null | null | null | null | null | COc1ccc(CCN)cc1O |
590 | 4,264,181 | 54,683 | 2,056,597 | Active | null | null | null | null | null | null | null | CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2 |
590 | 4,264,204 | 54,706 | 695,286 | Active | null | null | null | null | null | null | null | CCOC(=O)CSc1nc(C)c2cc(OC)ccc2n1 |
590 | 11,112,643 | 58,416 | 6,604,356 | Active | null | null | null | null | null | null | null | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 |
590 | 4,265,804 | 56,293 | 2,293,535 | Active | null | null | null | null | null | null | null | CCN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O |
590 | 11,112,894 | 58,667 | 65,981 | Active | null | null | null | null | null | null | null | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O |
590 | 4,264,999 | 55,496 | 1,267,907 | Active | null | null | null | null | null | null | null | CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C |
590 | 11,111,332 | 57,111 | 135,398,700 | Active | null | null | null | null | null | null | null | Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1 |
590 | 11,111,445 | 57,223 | 6,603,922 | Active | null | null | null | null | null | null | null | Cc1nnc2cc(-c3ccc(C(F)(F)F)cc3)cnn12 |
590 | 11,111,348 | 57,126 | 180,540 | Active | null | null | null | null | null | null | null | C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1 |
590 | 11,113,228 | 59,001 | 135,484,652 | Active | null | null | null | null | null | null | null | C[C@H](O)[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 |
590 | 11,113,026 | 58,799 | 6,419,938 | Active | null | null | null | null | null | null | null | Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 |
590 | 11,111,900 | 57,675 | 5,533 | Active | null | null | null | null | null | null | null | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 |
590 | 11,112,910 | 58,683 | 24,360 | Active | null | null | null | null | null | null | null | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
590 | 11,113,029 | 58,802 | 6,604,555 | Active | null | null | null | null | null | null | null | CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F |
590 | 11,111,495 | 57,273 | 1,390 | Active | null | null | null | null | null | null | null | Cn1ccnc1 |
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