id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
83,053,751 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.Cn1nnc(CN)c1C(F)F | COc1ccc(CNc2nc(NCc3nnn(C)c3C(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(C)c1OC | sEH | 1 |
74,251,545 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1cccnc1Cl | CNC(=O)COCCNc1nc(Nc2cccnc2Cl)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
81,419,814 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1OC | BRD4 | 1 |
51,351,891 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1CC(CCN)CC1=O | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCCC4CC(=O)N(C)C4)nc(Nc4c(C)cc(C)cc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 1 |
119,636,745 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C1NC(Cc2ccc(Nc3nc(NCc4ccc(NC(=O)c5ccco5)cc4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)cc2)CO1 | BRD4 | 1 |
58,935,001 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
162,263,810 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2cncc(F)c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1)NCc1ccncc1 | sEH | 1 |
18,831,570 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1ccc(N)cc1 | NCc1cnns1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cnns2)nc(Nc2ccc(S(C)(=O)=O)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
56,060,962 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)cc1 | HSA | 1 |
72,760,101 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1nccs1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nccs2)n1 | BRD4 | 1 |
81,817,016 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCCC1CC2(CCC2)CO1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCC2CC3(CCC3)CO2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,913,559 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cc1cc(C)nc(N)n1 | COC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C)cc(C)n2)n1)C1CC1 | sEH | 1 |
18,581,475 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)c1c(Cl)cccc1Cl | NCCS(=O)Cc1ccccc1 | CC(CNc1nc(NCCS(=O)Cc2ccccc2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)c1c(Cl)cccc1Cl | BRD4 | 1 |
266,395,037 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
88,524,706 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cn1cc(N)cn1 | COc1ccccc1OCCCCNc1nc(Nc2cnn(C)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | HSA | 1 |
74,936,757 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 1 |
82,891,436 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1ncnc(=O)[nH]1 | CCC1COCCN1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 1 |
82,773,698 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Nc1nc2ccccc2s1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nccc(Cl)n3)nc(Nc3nc4ccccc4s3)n2)CC1 | sEH | 1 |
74,913,249 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)[nH]c1=O | BRD4 | 1 |
18,806,934 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccnc(N)n1 | Cc1cscc1CN | COc1ccnc(Nc2nc(NCc3cscc3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)n1 | BRD4 | 1 |
113,806,813 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 1 |
167,563,392 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
196,146,915 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc2c(c1)CNC2=O | CC(C)(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1)C(=O)N1CCCC1 | BRD4 | 1 |
218,869,600 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ccc4nccnc4c3Br)n2)[nH]n1 | HSA | 1 |
64,723,466 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1nccnc1N | Cl.Cl.NCc1cncc(F)c1 | Cc1nccnc1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 1 |
82,686,731 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cccc(CN4CCCCC4)c3)n2)CC1 | sEH | 1 |
257,645,340 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cn1cc(N)ccc1=O | NCc1ccsc1Br | Cn1cc(Nc2nc(NCc3ccsc3Br)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccc1=O | BRD4 | 1 |
82,178,663 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCC=Cc3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
82,568,993 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)ncn2)n1)Oc1ccccc1C | sEH | 1 |
177,832,482 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cl.Cn1cc(N)ccc1=O | COc1cc(F)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
126,954,429 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc2c(c1)CCC2=O | O=C1CCc2cc(Nc3nc(NCC4Cc5ccccc5C4)nc(N[C@H](Cc4ccccc4Cl)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
21,229,956 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | NCc1cccnc1OC(F)F | CCCCC(Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
102,920,014 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | HSA | 1 |
105,968,272 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COc1cncc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)n1 | HSA | 1 |
83,607,617 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(NCc3cccnc3OC(F)F)n2)CC1 | sEH | 1 |
265,111,541 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C)c(Cl)cn4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)ccc2[nH]1 | sEH | 1 |
82,408,061 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | NCc1cnc(-c2ccccc2)s1 | N#Cc1c(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc2c1CCCC2 | sEH | 1 |
82,115,867 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cc1ccccc1-c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)n1 | sEH | 1 |
117,920,922 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(CN)Sc1ccccc1 | COc1ccc(Nc2nc(NCC(C)Sc3ccccc3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
72,853,383 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
248,505,962 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCc1ccsc1Br | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccsc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 1 |
83,411,888 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Cl.Cl.NCc1ccncc1C(F)(F)F | NC(=O)NCCNc1nc(NCc2ccncc2C(F)(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
260,675,311 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1cncc(N)n1 | Cc1cscc1CN | COc1cncc(Nc2nc(NCc3cscc3C)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)n1 | HSA | 1 |
82,870,724 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | NCCc1ccncc1F | CC1(CCCCNc2nc(NCCc3ccncc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)OCCO1 | sEH | 1 |
114,493,688 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | NCC1CCCCC(F)(F)C1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)cn1 | sEH | 1 |
186,772,628 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)n1 | sEH | 1 |
13,415,079 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)cnc1N | Cl.Cn1cc(N)ccc1=O | Cc1cc(C#N)cnc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
19,424,232 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(C(F)(F)F)c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC(OC(C)(C)C)C(Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
180,520,048 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 1 |
81,883,193 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | COC(=O)c1cc(O)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cc3C)n2)c1 | sEH | 1 |
200,252,925 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | BRD4 | 1 |
180,756,223 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
83,669,366 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | NCC1(O)CCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(O)CCCC3)nc(Nc3cc(N4CCCC4)ccn3)n2)CC1 | sEH | 1 |
286,193,824 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCC2CC3(CC3)CO2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 1 |
82,601,915 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(F)c3)n2)CCOCC1 | sEH | 1 |
200,632,545 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | BRD4 | 1 |
57,067,894 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccnc(N)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cc(C)ccn2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 1 |
55,498,885 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
523,162 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | Nc1n[nH]c2ncccc12 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ncccc2F)nc(Nc2n[nH]c3ncccc23)n1 | HSA | 1 |
111,377,191 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | COc1ccc(C)nc1CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 1 |
83,852,105 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)cc1 | sEH | 1 |
190,194,375 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(Cl)c1 | BRD4 | 1 |
280,187,392 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | COC(=O)c1cncc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
195,526,969 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cnc(Cl)cc3Cl)n2)cn1 | HSA | 1 |
156,667,374 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)sc1Br | BRD4 | 1 |
83,557,130 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCCC(O)C2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
69,606,899 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2cn[nH]c2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5cn[nH]c5c4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)ccc2[nH]1 | sEH | 1 |
82,523,981 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(NCc3ccccc3CN3CCCC3=O)n2)CC1 | sEH | 1 |
58,621,021 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc2cccnc2c2ncccc12 | NCC1CCCn2ccnc21 | Cc1ccc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3cc4cccnc4c4ncccc34)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
81,929,729 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1cc(CO)ccn1 | COCC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(CO)ccn3)n2)CCCCC1 | sEH | 1 |
82,146,320 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1cnc(Cl)c(Cl)c1 | Cc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)cc1Br | sEH | 1 |
81,886,682 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cl.NCc1ccsc1C(F)(F)F | COC(=O)c1cc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
121,434,227 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 1 |
120,366,018 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
156,058,980 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cn1c(=O)cc(N)[nH]c1=O | COc1ccc(Nc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
85,908,777 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
18,201,363 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1SCCS1 | Nc1ccc(F)cc1F | CC(C)CC(Nc1nc(NCCC2SCCS2)nc(Nc2ccc(F)cc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
95,225,976 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1cccc(OC(F)F)c1 | Cc1nnc(CCCNc2nc(Nc3cccc(OC(F)F)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
82,141,166 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | N#CC1=C(N)CCC1 | Cc1nc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC2=C(C#N)CCC2)n1 | sEH | 1 |
200,972,768 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)CC1=O | sEH | 1 |
287,331,321 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCc3c[nH]c4ccccc34)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
82,558,034 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)n1 | sEH | 1 |
19,314,960 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(F)cccc1N1CCCC1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCc2c(F)cccc2N2CCCC2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
83,109,677 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Cl.NCc1cccc2cc[nH]c12 | CS(=O)(=O)c1cccc(Nc2nc(NCc3cccc4cc[nH]c34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
81,765,782 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1ncc(Cl)nc1Cl | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)nc2Cl)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
147,343,890 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | NCc1ccc(CN2CCCC2=O)cc1 | COc1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
83,093,237 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | COc1nc(Cl)ncc1Nc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
229,273,029 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)sc1Br | BRD4 | 1 |
150,233,050 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)s1 | HSA | 1 |
74,922,135 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | BRD4 | 1 |
82,706,162 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | NCC1(O)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(O)CC3)nc(Nc3ccccc3-c3nnn[nH]3)n2)CC1 | sEH | 1 |
83,617,100 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cc1conc1CN | Cc1conc1CNc1nc(NCc2ccccn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
264,759,837 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cc1ccnc(N)c1 | CC(=O)SCCNc1nc(Nc2cc(C)ccn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
22,800,244 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccncc1[N+](=O)[O-] | Nc1ncnc(Cl)c1Cl | CCOc1cc(Nc2nc(Nc3ccncc3[N+](=O)[O-])nc(Nc3ncnc(Cl)c3Cl)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
238,061,105 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)ccc1=O | sEH | 1 |
243,706,596 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCc2ccc(CN3CCCC3=O)cc2)n1)N[Dy] | BRD4 | 1 |
58,251,374 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | Cn1ccc(N)n1 | Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccn(C)n3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
83,347,136 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(F)CCCCC3)nc(Nc3nc4ccc(Cl)cc4o3)n2)CC1 | sEH | 1 |
54,325,363 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 1 |
19,347,384 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cn1ncc2cc(N)ccc21 | CC(OC(C)(C)C)C(Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc3c(cnn3C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
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