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 |
|---|---|---|---|---|---|---|
55,761,594 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1nc(Cl)c(Cl)nc1N | NC1COC1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NC2COC2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 0 |
257,358,133 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cc(CN)c2ccccc2n1 | Nc1cc[nH]c(=O)n1 | COc1cc(CNc2nc(Nc3cc[nH]c(=O)n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c2ccccc2n1 | HSA | 0 |
91,127,746 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.NC[C@@H]1CCCO1 | N#Cc1ccc(Nc2nc(NC[C@@H]3CCCO3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 0 |
203,330,571 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCCc1nccc(C2CC2)n1 | Cn1cc(CNc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
156,223,834 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Nc1ccc2nsnc2c1 | Cc1nc(CNc2nc(Nc3ccc4nsnc4c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)oc1C | HSA | 0 |
137,623,868 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1cc(F)ccc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | sEH | 0 |
251,055,373 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCCc2nc3c(s2)COCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
183,643,129 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | HSA | 0 |
117,112,435 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Nc1cc(C(F)(F)F)cnc1Cl | NC(=O)C(F)(F)CNc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
214,279,915 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3(O)CC3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cc1C | HSA | 0 |
277,234,487 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCc4cnsc4)nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)cc2F)CC1 | sEH | 0 |
19,940,536 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(CN)oc2ccc(F)cc12.Cl | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CCC(C)C(Nc1nc(NCc2oc3ccc(F)cc3c2C)nc(NCc2sc(N(C)C)nc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
152,095,311 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCc3csc(=O)[nH]3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
286,821,713 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1cc2cccnc2c2ncccc12 | COc1cnc(CNc2nc(Nc3cc4cccnc4c4ncccc34)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
146,114,963 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | NCc1ccsc1Br | CCS(=O)CCNc1nc(NCc2ccsc2Br)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
71,604,649 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | NCCc1coc2ccccc12 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(CC[C@H](Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCCc2coc3ccccc23)n1)C(=O)N[Dy])OC1CCCCC1 | HSA | 0 |
120,260,320 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | COC1(CN)CCC1 | COC1(CNc2nc(Nc3cnc(C)cn3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CCC1 | HSA | 0 |
295,195,488 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccnc2)cs1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c1 | BRD4 | 0 |
208,430,326 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Nc1nccc(-c2cccnc2)n1 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nccc(-c5cccnc5)n4)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)ccc12 | HSA | 0 |
149,309,460 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CC(CNc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | BRD4 | 0 |
36,037,285 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cl.NCC1CC2(C1)CC2(F)F | COc1ccc(Nc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(NCC3CC4(C3)CC4(F)F)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
185,428,786 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | CC(O)CCN | COC1(OC)CC(CNc2nc(NCCC(C)O)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)C1 | HSA | 0 |
167,345,737 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | NCc1ccc(F)nc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(F)nc3)nc(NCc3cnoc3C3CC3)n2)c1 | HSA | 0 |
54,262,732 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cc2cccnc2c2ncccc12 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)nc(Nc3cc4cccnc4c4ncccc34)n2)n1 | HSA | 0 |
206,245,693 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1c(CNc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)oc2ccc(F)cc12 | HSA | 0 |
87,338,659 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COC(=O)c1cccc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
145,264,883 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Nc1ccc2c(c1)CC(=O)N2 | Cc1cc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)cnc1Br | sEH | 0 |
77,660,694 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | Cl.NCc1ccc[nH]c1=O | CS(=O)(=O)NC(=O)CCNc1nc(NCc2ccc[nH]c2=O)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 0 |
233,921,739 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCN1CC2CCC1C2 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCCN3CC4CCC3C4)nc(N3CCC(C(=O)N[Dy])C3)n2)c1 | BRD4 | 0 |
252,530,878 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | NCC1CSCCN1Cc1ccccc1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cc(Cl)nnc2Cl)n1)N[Dy] | HSA | 0 |
117,607,283 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2nc(Cl)ccc2Cl)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
23,646,947 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | CSCc1nnc(CN)[nH]1.Cl | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCC2SCCS2)nc(NCc2nnc(CSC)[nH]2)n1 | sEH | 0 |
134,897,517 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(Nc2ccc(Cl)cc2F)n1 | BRD4 | 0 |
294,216,181 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCC(F)(F)CC1CC1 | CC(CNc1nc(NCC(F)(F)CC2CC2)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
71,554,517 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | NCC1(Cc2ccccc2)CC1 | NCc1ccsc1Br | O=C(CC[C@H](Nc1nc(NCc2ccsc2Br)nc(NCC2(Cc3ccccc3)CC2)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
180,173,868 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ccc2cn[nH]c2c1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3ccc4cn[nH]c4c3)n2)c1C | BRD4 | 0 |
74,116,977 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
139,222,109 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2cc(Cl)ncn2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
234,315,485 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1nc(=O)[nH]cc1Br | CC1(F)CCN(CCNc2nc(Nc3nc(=O)[nH]cc3Br)nc(N3CC(C(=O)N[Dy])C3)n2)C1 | sEH | 0 |
140,270,121 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1ccc(Cl)cc1F | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(Cl)cc2F)n1 | BRD4 | 0 |
278,800,418 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2[nH]ccc12 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3cccc4[nH]ccc34)n2)nc1C | sEH | 0 |
90,197,739 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | BRD4 | 0 |
234,872,974 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])C1CN(c2nc(NCC3CC4(CC4)CO3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)C1 | HSA | 0 |
262,618,104 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCC(C)S(N)(=O)=O)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
165,374,121 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cc(F)c(F)c(F)c3)n2)c1 | BRD4 | 0 |
241,155,812 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cl.NCc1cccc2cc[nH]c12 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3cccc4cc[nH]c34)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)cc1Cl | sEH | 0 |
50,260,426 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CC(CN)OC(C)(C)C.Cl | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(NCC(C)OC(C)(C)C)n1 | HSA | 0 |
259,242,346 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1nc(Cl)cc(Cl)n1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4nc(Cl)cc(Cl)n4)nc(N[C@H](CC(=O)N[Dy])c4cccc(Cl)c4)n3)nc12 | HSA | 0 |
140,728,747 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Cl.NCC1Cc2ccccc2NC1=O | COC(=O)c1ccnc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)c1 | HSA | 0 |
95,986,713 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CCOCCCNc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
155,522,438 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)s1 | sEH | 0 |
27,733,643 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1ncnc2[nH]cnc12 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3ncnc4[nH]cnc34)n2)c1 | sEH | 0 |
121,676,612 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ncn1 | sEH | 0 |
43,660,377 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1CCCC(CN)O1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | CC1CCCC(CNc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)O1 | BRD4 | 0 |
200,365,933 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(Nc3ccc(Cl)nc3C(=O)N[Dy])nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)n1 | HSA | 0 |
3,662,776 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Nc1cnc(Cl)cc1Cl | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cnc(Cl)cc2Cl)nc(Nc2ccc(C)nc2Cl)n1 | HSA | 0 |
77,027,084 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1ncc([N+](=O)[O-])s1 | O=C(CCNc1nc(Nc2ncc([N+](=O)[O-])s2)nc(NC2(C(=O)N[Dy])CCC2)n1)NC1CCCC1 | sEH | 0 |
255,007,900 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 0 |
282,146,243 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cc1F | sEH | 0 |
279,658,266 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | BRD4 | 0 |
163,213,285 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
108,737,064 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(-n4cccc4)cc3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(OC2CCOC2)c1 | BRD4 | 0 |
86,292,611 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | CN1C(=O)Cc2cc(CN)ccc21.Cl | COc1c(F)cc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1F | sEH | 0 |
220,828,397 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1cncc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3[nH]c(=O)ncc3F)n2)n1 | sEH | 0 |
50,493,948 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2cc(C)no2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | BRD4 | 0 |
34,418,380 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | NCc1nc2c(s1)CCCC2 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NCc3nc4c(s3)CCCC4)n2)c1 | HSA | 0 |
10,866,143 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc([N+](=O)[O-])cn1 | Nc1cc(F)ccn1 | C=CC[C@H](Nc1nc(Nc2cc(F)ccn2)nc(Nc2ncc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | sEH | 0 |
231,040,704 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCCCC2(C)OCCO2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
234,034,464 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(-n2cncn2)cc1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1CCN(c2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3ccc(-n4cncn4)cc3)n2)C1 | BRD4 | 0 |
27,695,186 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC(=O)Nc1nccs1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC(=O)Nc2nccs2)nc(Nc2cc(C(=O)OC)ccc2C(=O)N[Dy])n1 | sEH | 0 |
136,169,413 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(Nc2ncco2)n1 | HSA | 0 |
134,941,781 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
270,675,677 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1)N[Dy] | sEH | 0 |
186,339,658 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCc3ncoc3C(C)(C)C)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)cn1 | HSA | 0 |
242,131,570 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COc1ccc(O)c(N)c1 | CC(C)(C)c1ocnc1CN.Cl | COc1ccc(O)c(Nc2nc(NCc3ncoc3C(C)(C)C)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)c1 | HSA | 0 |
16,166,703 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc(F)cn1 | CN1CCN(C(=O)CN)CC1 | CN1CCN(C(=O)CNc2nc(Nc3ccc(F)cn3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
111,788,287 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCc3ncon3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)O1 | HSA | 0 |
65,570,083 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1occc1N | Nc1c(F)cccc1F | COC(=O)c1occc1Nc1nc(Nc2c(F)cccc2F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
132,944,629 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | NCc1c(Br)cncc1Br | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4c(Br)cncc4Br)nc(Nc4c(Br)cc(C(=O)N[Dy])cc4Br)n3)ccc21 | HSA | 0 |
34,860,052 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | C#CCOc1ccc(CN)cc1.Cl | CCOc1cc2c(cc1CN)OC(C)C2.Cl | C#CCOc1ccc(CNc2nc(NCc3cc4c(cc3OCC)CC(C)O4)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
109,731,010 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C1CC[C@@H](CNc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)N1 | HSA | 0 |
1,847,139 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCCCC(F)(F)C1 | Cn1nnc(N)n1 | C#CC[C@@H](Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2nnn(C)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
203,711,432 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2nccc3cccnc23)n1 | sEH | 0 |
181,137,650 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cc1cc(=O)oc2cc(N)ccc12 | COc1ccccc1OCCCCNc1nc(Nc2ccc3c(C)cc(=O)oc3c2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
238,620,622 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)nc1C | HSA | 0 |
169,814,613 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2ccc(F)cc2Cl)n1 | BRD4 | 0 |
141,922,965 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4ccc(Br)nc4OC)nc(Nc4c(C(=O)N[Dy])cnn4CCO)n3)ccc2n1 | BRD4 | 0 |
142,630,559 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c(C#N)c1C | sEH | 0 |
86,016,556 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1cccc2[nH]ccc12 | O=C(N[Dy])[C@H](Nc1nc(Nc2nc(Cl)ccc2Cl)nc(Nc2cccc3[nH]ccc23)n1)C1CCCC1 | HSA | 0 |
231,604,097 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])c1cnc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)s1 | sEH | 0 |
87,633,599 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCCn2cccnc2=O)nc(NCc2ccc3scnc3c2)n1 | sEH | 0 |
94,706,891 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1nccc(Cl)n1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2cnc(Br)cn2)nc(Nc2nccc(Cl)n2)n1 | sEH | 0 |
137,978,289 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)c1 | BRD4 | 0 |
117,268,900 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | N#Cc1cc(Nc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
243,943,267 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | NCC1(O)CCCC1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(O)CCCC2)nc(Nc2cccc3ncccc23)n1)N[Dy] | HSA | 0 |
228,888,602 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nc(Nc4ncc(Br)cc4C(=O)N[Dy])n3)nc2)CC1 | sEH | 0 |
83,944,590 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(CNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCc2nc3c(s2)CCC3)n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
260,896,957 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3ncc[nH]3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1C | HSA | 0 |
37,257,126 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC1(CN)CCOC1.Cl | COC(CN)C1CCCOC1 | COc1ccc([C@H](Nc2nc(NCC(OC)C3CCCOC3)nc(NCC3(OC)CCOC3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
45,263,356 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | HSA | 0 |
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