source stringclasses 4
values | std_smiles stringlengths 18 151 | uniprot_id stringlengths 6 10 | Year float64 1.98k 2.02k ⌀ | pchembl_value float64 2.11 11 ⌀ | pchembl_median float64 2.11 11 | ccd stringlengths 2 9 |
|---|---|---|---|---|---|---|
ChEMBL36_curated | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | P35251 | 2,018 | 6.88 | 6.88 | DXH |
ChEMBL36_curated | CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | P00809 | 1,995 | 4.6 | 4.6 | 0RN |
ChEMBL36_curated | O=C(NCB(O)O)S(=O)(=O)c1ccnc(-c2nnn[nH]2)c1 | P00809 | 2,017 | 9.1 | 9.1 | CBL550711 |
ChEMBL36_curated | C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2 | P15907 | 2,014 | 6.21 | 6.21 | CBL249263 |
ChEMBL36_curated | N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | P15145 | 2,000 | 8.38 | 8.38 | CBL77517 |
ChEMBL36_curated | CC(C)C[C@@H](CP(=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | P15145 | 2,000 | 5.77 | 5.77 | CBL77523 |
ChEMBL36_curated | N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)O | P15145 | 2,000 | 7.48 | 7.48 | CBL77534 |
ChEMBL36_curated | CC(C)C[C@@H](CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | P15145 | 2,000 | 5.92 | 5.92 | CBL77546 |
ChEMBL36_curated | O=C(NO)/C(=C\c1ccccc1)C(=O)NCCCCc1ccccc1 | P15145 | 2,007 | 5.49 | 5.49 | BD1K8B |
ChEMBL36_curated | O=C(NO)/C(=C\c1ccccc1)C(=O)NCc1ccc(F)cc1 | P15145 | 2,007 | 5.86 | 5.86 | CBL487278 |
ChEMBL36_curated | COC(=O)[C@](C)(Cl)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O | P15145 | 2,007 | 4.3 | 4.3 | CBL720513 |
ChEMBL36_curated | COC(=O)[C@H](C)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O | P15145 | 2,007 | 4.72 | 4.72 | CBL720524 |
ChEMBL36_curated | COC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O | P15145 | 2,007 | 4.33 | 4.33 | CBL720527 |
ChEMBL36_curated | COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1 | P15145 | 2,008 | 4.11 | 4.11 | CBL820568 |
ChEMBL36_curated | COc1ccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)/C=C/c3ccc(O)cc3)s2)cc1 | P15145 | 2,008 | 4.16 | 4.16 | CBL820574 |
ChEMBL36_curated | N[C@@H](CNC(=O)[C@@H](N)CO)Cc1ccccc1 | P15145 | 2,008 | 4.47 | 4.47 | CBL720674 |
ChEMBL36_curated | N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 | P15145 | 2,009 | 4.5 | 4.5 | CBL820607 |
ChEMBL36_curated | N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](CS)C(=O)O)Cc1ccccc1 | P15145 | 2,009 | 4.31 | 4.31 | CBL820629 |
ChEMBL36_curated | COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2)cc(OC)c1OC | P15145 | 2,009 | 4.61 | 4.61 | CBL720715 |
ChEMBL36_curated | COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2F)cc(OC)c1OC | P15145 | 2,009 | 4.05 | 4.05 | CBL720720 |
ChEMBL36_curated | COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2ccc(Br)cc2F)cc(OC)c1OC | P15145 | 2,009 | 4.29 | 4.29 | CBL720726 |
ChEMBL36_curated | COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1OC | P15145 | 2,009 | 4.46 | 4.46 | CBL720731 |
ChEMBL36_curated | COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2Cl)cc1OC | P15145 | 2,009 | 4.42 | 4.42 | CBL720732 |
ChEMBL36_curated | COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(Br)cc2)cc1OC | P15145 | 2,009 | 4.24 | 4.24 | CBL720733 |
ChEMBL36_curated | COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2cc(F)cc(F)c2)cc1OC | P15145 | 2,009 | 4.01 | 4.01 | CBL720740 |
ChEMBL36_curated | N=C(NCCC[C@H](NC(=O)c1ccccc1I)C(=O)NO)N[N+](=O)[O-] | P15145 | 2,009 | 4.66 | 4.66 | CBL720760 |
ChEMBL36_curated | COc1cccc(C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)c1 | P15145 | 2,009 | 4.78 | 4.78 | CBL720766 |
ChEMBL36_curated | CCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO | P15145 | 2,009 | 4.96 | 4.96 | CBL720790 |
ChEMBL36_curated | N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCCC(=O)OCc2ccccc2)C1=O | P15145 | 2,010 | 4.3 | 4.3 | CBL720850 |
ChEMBL36_curated | N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)C1=O | P15145 | 2,010 | 5.19 | 5.19 | CBL720851 |
ChEMBL36_curated | CC(C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)O | P15145 | 2,010 | 4.88 | 4.88 | CBL820711 |
ChEMBL36_curated | C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO | P15145 | 2,011 | 4.7 | 4.7 | CBL820716 |
ChEMBL36_curated | N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1 | P15145 | 2,011 | 4.67 | 4.67 | CBL720923 |
ChEMBL36_curated | N[C@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1 | P15145 | 2,011 | 4.75 | 4.75 | CBL662471 |
ChEMBL36_curated | CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1 | P15145 | 2,011 | 4.95 | 4.95 | CBL720934 |
ChEMBL36_curated | O=C(CNC(=O)NCCc1ccccc1)NO | P15145 | 2,012 | 4.28 | 4.28 | CBL820754 |
ChEMBL36_curated | C[C@H](NC(=O)NCCc1ccccc1)C(=O)NO | P15145 | 2,012 | 4.68 | 4.68 | CBL820755 |
ChEMBL36_curated | O=C(NCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO | P15145 | 2,012 | 5.19 | 5.19 | CBL820756 |
ChEMBL36_curated | NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O | P15145 | 2,012 | 4.18 | 4.18 | CBL820762 |
ChEMBL36_curated | COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1 | P15145 | 2,012 | 6.08 | 6.08 | CBL662506 |
ChEMBL36_curated | O=C(NCCCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1 | P15145 | 2,012 | 5.66 | 5.66 | CBL820792 |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)NCCCc1ccccc1)C(=O)NO | P15145 | 2,012 | 5.47 | 5.47 | CBL820795 |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO | P15145 | 2,013 | 6.66 | 6.66 | B1B |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)Nc1cccc(F)c1)C(=O)NO | P15145 | 2,013 | 5.72 | 5.72 | CBL820806 |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)Nc1ccccc1Br)C(=O)NO | P15145 | 2,013 | 7.22 | 7.22 | BD2369 |
ChEMBL36_curated | Cc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1C | P15145 | 2,016 | 7.16 | 7.16 | E8G |
ChEMBL36_curated | Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1Cl | P15145 | 2,016 | 7.05 | 7.05 | BD27UF |
ChEMBL36_curated | Cc1cc(C)c(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c(C)c1 | P15145 | 2,016 | 7.1 | 7.1 | BD26I1 |
ChEMBL36_curated | O=C(CN[C@@H](Cc1ccccc1)C(=O)O)NC1CCCCC1 | P15145 | 2,017 | 4.68 | 4.68 | CBL820876 |
ChEMBL36_curated | Cc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1 | P15145 | 2,018 | 6.12 | 6.12 | CBL662549 |
ChEMBL36_curated | COc1cccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1 | P15145 | 2,018 | 6.04 | 6.04 | CBL820886 |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)C(=O)NO | P15145 | 2,018 | 6 | 6 | CBL820890 |
ChEMBL36_curated | CCOc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1 | P15145 | 2,018 | 5.82 | 5.82 | CBL820894 |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2OCc2ccccc2)nn1)C(=O)NO | P15145 | 2,018 | 7.05 | 7.05 | ()T |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)NCc1cn(C/C=C/c2ccccc2)nn1)C(=O)NO | P15145 | 2,018 | 5.66 | 5.66 | CBL820905 |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)NCc1cn(C(c2ccccc2)c2ccccc2)nn1)C(=O)NO | P15145 | 2,018 | 5.64 | 5.64 | CBL820911 |
ChEMBL36_curated | CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](O)CN)C(=O)O | P15145 | 2,018 | 5.6 | 5.6 | CBL820917 |
ChEMBL36_curated | Cc1ccc(C(=O)NN/C(=N/S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)N2CCCC2)cc1 | P15145 | 2,018 | 5.71 | 5.71 | A[X |
ChEMBL36_curated | CC(C)C[C@H](NC(=O)NCc1cn(-c2ccc(O)cc2)nn1)C(=O)NO | P15145 | 2,019 | 6.52 | 6.52 | CBL820933 |
ChEMBL36_curated | COc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1 | P15145 | 2,019 | 6.33 | 6.33 | CBL820934 |
ChEMBL36_curated | CCOc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1 | P15145 | 2,019 | 6.58 | 6.58 | CBL820938 |
ChEMBL36_curated | CCOc1cccc(OCC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1 | P15145 | 2,019 | 6.52 | 6.52 | CBL820943 |
ChEMBL36_curated | Cc1ccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1C | P15145 | 2,019 | 5.75 | 5.75 | CBL820945 |
ChEMBL36_curated | COc1ccc(C(=O)OCc2ccccc2-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1 | P15145 | 2,019 | 6.57 | 6.57 | 8N& |
ChEMBL36_curated | CC(C)C[C@@H](NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO | P15145 | 2,021 | 7.3 | 7.3 | BD20PI |
ChEMBL36_curated | O=C(N[C@@H](C(=O)NO)c1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1 | P15145 | 2,021 | 6.41 | 6.41 | CBL820964 |
ChEMBL36_curated | O=C(NO)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 | P15145 | 2,021 | 6.58 | 6.58 | CBL820965 |
ChEMBL36_curated | CC(C)C[C@@H](NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO | P15145 | 2,021 | 6.68 | 6.68 | CBL820966 |
ChEMBL36_curated | O=C(NC1CCN(c2ncnc3[nH]ccc23)CC1)N[C@@H](C(=O)NO)c1ccccc1 | P15145 | 2,021 | 5.27 | 5.27 | CBL820970 |
ChEMBL36_curated | Cc1ccc(-n2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nn2)cc1C | P30046 | 2,024 | 5.57 | 5.57 | BD35VO |
ChEMBL36_curated | C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 | Q80UJ1 | 2,007 | 4.31 | 4.31 | 97U |
ChEMBL36_curated | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | Q80UJ1 | 2,007 | 5.07 | 5.075 | RTO |
ChEMBL36_curated | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | Q13164 | 2,008 | 6.28 | 6.28 | SKE |
ChEMBL36_curated | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | Q13164 | 2,011 | 6.5 | 6.5 | BD0OO0 |
ChEMBL36_curated | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C | Q13164 | 2,011 | 6.7 | 6.77 | 6@R |
ChEMBL36_curated | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C)cc1C(=O)N2C | Q13164 | 2,011 | 5.51 | 5.51 | CBL582726 |
ChEMBL36_curated | CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1 | Q13164 | 2,013 | 7.23 | 7.23 | CBL291287 |
ChEMBL36_curated | CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1 | Q13164 | 2,013 | 5.82 | 5.82 | <CG |
ChEMBL36_curated | CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O | Q13164 | 2,017 | 5.52 | 5.52 | YAM |
ChEMBL36_curated | Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | Q13164 | 2,017 | 5.88 | 5.88 | 2TA |
ChEMBL36_curated | COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nccc2c1 | Q13164 | 2,019 | 4.75 | 4.645 | CBL582737 |
ChEMBL36_curated | Cc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1 | Q13164 | 2,019 | 6.68 | 6.68 | BD2GC5 |
ChEMBL36_curated | COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2n1 | Q13164 | 2,019 | 5.17 | 5.17 | CBL582741 |
ChEMBL36_curated | CCOc1ccc(C(=O)N2CCC(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 | Q13164 | 2,019 | 6.42 | 6.42 | BD2M7K |
ChEMBL36_curated | O=C(c1cccc(Cl)c1)c1c[nH]c(C(=O)NCc2ccncc2)c1 | Q13164 | 2,019 | 5.2 | 5.2 | CBL238360 |
ChEMBL36_curated | O=C(NCc1ccncc1)c1cc(C(=O)c2cccc(F)c2F)c[nH]1 | Q13164 | 2,019 | 5.16 | 5.16 | CBL238361 |
ChEMBL36_curated | CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21 | Q13164 | 2,020 | 5.92 | 5.92 | X8J |
ChEMBL36_curated | CN1C(=O)c2ccccc2N(C)c2cc(N[C@H]3CC[C@H](O)CC3)ncc21 | Q13164 | 2,021 | 7.05 | 7.05 | BD27MT |
ChEMBL36_curated | CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21 | Q13164 | 2,021 | 6.88 | 6.88 | BD2BWW |
ChEMBL36_curated | CN1C(=O)c2ccccc2N(C)c2cc(N[C@H]3CC[C@@H](O)CC3)ncc21 | Q13164 | 2,021 | 5.65 | 5.65 | CBL161887 |
ChEMBL36_curated | Cc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl | Q13164 | 2,022 | 5.64 | 5.64 | 4R0 |
ChEMBL36_curated | CN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(F)cccc4Cl)c[nH]3)cn2)CC1 | Q13164 | 2,022 | 7.14 | 7.14 | BD25GF |
ChEMBL36_curated | O=C(Nc1cnc(N2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1 | Q13164 | 2,022 | 7.89 | 7.89 | BD1JMH |
ChEMBL36_curated | Cn1cnc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)c1 | Q13164 | 2,022 | 6.19 | 6.19 | BD2S50 |
ChEMBL36_curated | Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c(C4CCOCC4)nc23)CC1 | Q13164 | 2,024 | 8.22 | 8.22 | BD19R6 |
ChEMBL36_curated | CO[C@H]1CC[C@H](c2nc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c(F)cnc3[nH]2)CC1 | Q13164 | 2,024 | 8.05 | 8.05 | BD1EVQ |
ChEMBL36_curated | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | Q59H18 | 2,008 | 7.26 | 7.26 | CPB |
ChEMBL36_curated | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | Q59H18 | 2,008 | 5.37 | 5.37 | STI |
ChEMBL36_curated | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | Q59H18 | 2,008 | 5.85 | 5.85 | SKE |
ChEMBL36_curated | COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1 | Q59H18 | 2,008 | 5.55 | 5.55 | ZD6 |
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