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 |
|---|---|---|---|---|---|---|
130,268,924 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCCc2cc(Br)c(Br)s2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
174,506,741 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1ccnc(Nc2nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | sEH | 0 |
38,279,142 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cc1cc(CN)c(C)o1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cc(C)oc2C)nc(NCC2CCC3(CC3)CN2C)n1 | BRD4 | 0 |
105,535,683 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | BRD4 | 0 |
101,824,303 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCc3cn[nH]c3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)o1 | HSA | 0 |
120,811,834 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3cccc(-n4cncn4)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CCN1 | HSA | 0 |
197,477,530 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cc1ncc(N)cc1Br | COc1cccc(Nc2nc(Nc3cnc(C)c(Br)c3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)c1F | HSA | 0 |
228,167,966 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCC2CCNC(=O)C2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | sEH | 0 |
108,765,733 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4F)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 0 |
92,334,695 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCc2cccnc2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
246,729,977 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3nc(-c4ccncc4)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)s1 | sEH | 0 |
214,342,944 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2nccc(=O)[nH]2)n1 | BRD4 | 0 |
154,509,878 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc(Cl)cn2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | sEH | 0 |
73,774,932 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCCOCC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCCN3CCCOCC3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1Cl | BRD4 | 0 |
159,377,550 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCCCCS(C)=O)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n1)OC(C)C2 | BRD4 | 0 |
106,593,576 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2cc[nH]c(=O)c2)n1 | BRD4 | 0 |
161,502,629 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Nc1cc(Cl)ccn1 | COc1ccc(Cl)c(Nc2nc(Nc3cc(Cl)ccn3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)c1 | sEH | 0 |
144,888,065 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(Nc3ncncc3Br)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)o1 | sEH | 0 |
111,928,025 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)s1 | sEH | 0 |
105,349,569 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCCC1CCOC1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCCC2CCOC2)nc(NCCC2CSC2)n1 | BRD4 | 0 |
163,874,849 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4cncn4C)nc(Nc4cc(C(=O)N[Dy])ccc4Br)n3)ccc2O1 | sEH | 0 |
275,645,748 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Cl.Cn1cc(N)ccc1=O | C=C1CCC(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)CC1 | BRD4 | 0 |
220,193,519 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | CN1CC(CN)CC1=O | CCOCCCNc1nc(NCC2CC(=O)N(C)C2)nc(Nc2cncc(C(=O)N[Dy])n2)n1 | sEH | 0 |
256,296,590 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1ccc(N)cn1 | Nc1ncnc2[nH]cnc12 | COc1ccc(Nc2nc(Nc3ncnc4[nH]cnc34)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cn1 | sEH | 0 |
32,321,171 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NCC(O)COc1ccccc1Br | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(NCC(O)COc2ccccc2Br)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | sEH | 0 |
38,142,361 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | NCc1cn2cc(Cl)ccc2n1 | C=C1CCC(CNc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
116,986,117 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Nc1ccc(N2CCOCC2)cn1 | Cc1cnc(CCNc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)s1 | HSA | 0 |
88,276,429 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1cc(F)c(F)cc1Br | CC(C)(C)c1nnc(CNc2nc(Nc3cc(F)c(F)cc3Br)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)s1 | HSA | 0 |
62,988,957 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Nc1nc2ccccc2[nH]1 | Cn1cc(C[C@@H](Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3nc4ccccc4[nH]3)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 0 |
137,915,393 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1)c1ccco1 | sEH | 0 |
243,491,290 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC(=O)NCc2ccncc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
81,543,176 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | NCc1nc(-c2ccsc2)no1 | O=C1CCCN1c1ccc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1 | sEH | 0 |
178,587,971 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CC1(F)CCN(CCN)C1.Cl.Cl | CC1(F)CCN(CCNc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3cccnc3[N+](=O)[O-])n2)C1 | sEH | 0 |
282,477,005 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
271,868,437 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | NCc1cnc(-c2ccccc2)s1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(NCc2cnc(-c3ccccc3)s2)n1)N[Dy] | HSA | 0 |
62,001,861 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1 | BRD4 | 0 |
219,822,372 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
54,906,421 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Br.NCc1cccc(Br)n1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc(Cl)nc2C)n1 | HSA | 0 |
210,717,183 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCCCc3nnc(C)s3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)nn1 | BRD4 | 0 |
2,727,518 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)C(N)=O | N#Cc1cnc2c(C#N)cnn2c1N | C#CC[C@@](C)(Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1)C(=O)N[Dy] | sEH | 0 |
217,282,415 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCCN3CCNC(=O)C3)nc(Nc3cccnc3C(=O)N[Dy])n2)n1 | sEH | 0 |
30,263,821 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Nc1nc2ccc(Cl)cc2s1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | HSA | 0 |
177,356,322 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | BRD4 | 0 |
134,397,326 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2nc(C)ccc2O)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
283,398,524 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CN(C)C(=O)C1CCC(CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)O1 | sEH | 0 |
263,655,384 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | COC(=O)c1ccsc1N | C=C(C)COCCNc1nc(Nc2sccc2C(=O)OC)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | BRD4 | 0 |
4,725,604 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccn1 | COC1CCC(CCN)CC1 | C#CC[C@H](Nc1nc(NCCC2CCC(OC)CC2)nc(Nc2ccnc(C)c2)n1)C(=O)N[Dy] | HSA | 0 |
162,205,950 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2ccc3cc(Br)ccc3c2)n1 | BRD4 | 0 |
22,423,547 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | NCc1cc(C(F)F)on1 | CCOc1cc(Nc2nc(NCc3cc(C(F)F)on3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
279,190,976 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Cc1conc1CN | COc1ccnc(Nc2nc(NCc3nocc3C)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
107,368,153 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
79,425,433 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c(CO)c1 | HSA | 0 |
21,663,021 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCO2 | NCc1ccc(F)nc1 | CCCCC(Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc3c(c2)OCO3)n1)C(=O)N[Dy] | BRD4 | 0 |
33,200,144 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1ncc[nH]1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | COc1cc(Nc2nc(NCc3ncc[nH]3)nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
248,408,268 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Cc1nnc(N)o1 | C=C1CCC(CNc2nc(Nc3nnc(C)o3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)CC1 | BRD4 | 0 |
81,408,863 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Nc1ncc(Cl)nc1Cl | O=C1CC[C@@H](CNc2nc(Nc3ncc(Cl)nc3Cl)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)N1 | sEH | 0 |
293,065,664 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(Nc2ccc3nccn3c2)nc(Nc2nncs2)n1 | sEH | 0 |
5,723,760 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(OC)c(N)c1 | NCc1ccsc1Br | C=CCC(CC=C)(Nc1nc(NCc2ccsc2Br)nc(Nc2cc(OC)ccc2OC)n1)C(=O)N[Dy] | BRD4 | 0 |
226,008,779 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCC4OCCc5ccsc54)nc(NC[C@@H]4CCO[C@H]4c4cn[nH]c4)n3)nc2c1 | sEH | 0 |
249,414,841 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1nc(F)cc(F)n1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(Nc2cnc(Br)cn2)nc(Nc2nc(F)cc(F)n2)n1)N[Dy] | HSA | 0 |
76,719,403 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3sc(C)c(C)c3C#N)nc(NC3(C(=O)N[Dy])CCC3)n2)ncc1[N+](=O)[O-] | HSA | 0 |
240,023,062 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1cc(C#N)cnc1Nc1nc(NCC(=O)N[Dy])nc(NCc2cc(Br)cc3cccnc23)n1 | HSA | 0 |
268,305,247 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Nc1nc(F)nc2nc[nH]c12 | COc1nc(Br)ccc1Nc1nc(Nc2nc(F)nc3nc[nH]c23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 0 |
243,196,317 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cc(OC)cc(OC)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)sc1C | BRD4 | 0 |
244,775,455 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1C | HSA | 0 |
68,245,406 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)c(F)c1 | sEH | 0 |
21,245,413 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)C(N)=O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CCCCC(Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(NCC(F)(F)C(N)=O)n1)C(=O)N[Dy] | HSA | 0 |
37,878,422 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cnn(Cc2ccccc2)c1 | Cc1ccsc1CN | COc1ccc([C@H](Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(NCc3sccc3C)n2)C(=O)N[Dy])cc1 | sEH | 0 |
196,311,015 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Nc1ccc2c(c1)COC2=O | COC(C)(CCNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1)OC | BRD4 | 0 |
271,146,947 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CC1 | sEH | 0 |
241,517,702 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | NCCCc1cc(=O)[nH][nH]1 | O=C(COC[C@H]1CCCN1c1nc(NCCCc2cc(=O)[nH][nH]2)nc(NCC23CC=CC(C2)OC3)n1)N[Dy] | sEH | 0 |
110,626,686 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3nccc(-c4cccnc4)n3)n2)C1 | BRD4 | 0 |
206,580,603 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4ncon4)nc(NCc4cc(Br)no4)n3)ccc2c1 | BRD4 | 0 |
31,585,010 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ncncc1Br | COc1ncccc1N | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cccnc3OC)nc(Nc3ncncc3Br)n2)cn1 | sEH | 0 |
250,030,024 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1ccc(O)cc1C(F)(F)F | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC(=O)NC2CCC2)nc(Nc2ccc(O)cc2C(F)(F)F)n1)N[Dy] | HSA | 0 |
77,266,921 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3cccnc3F)nc(NC3(C(=O)N[Dy])CCC3)n2)s1 | HSA | 0 |
31,475,613 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc2nccnc2c1 | Nc1cccc(OCc2ccccc2)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(Nc3ccc4nccnc4c3)n2)cn1 | BRD4 | 0 |
73,893,751 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1cnc(Cl)cc1N | Cc1cnc(Cl)cc1Nc1nc(Nc2ccc(Cl)cn2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
163,010,337 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Nc1cc(C2CC2)[nH]n1 | O=C(O)c1cc(Nc2nc(Nc3cc(C4CC4)[nH]n3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)cc(C(=O)N[Dy])c1 | BRD4 | 0 |
267,339,713 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(Cl)ncc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ccc1Cl | sEH | 0 |
54,132,220 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | NCC12CC=CC(C1)OC2 | NCC1(CO)CC=CC1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3(CO)CC=CC3)nc(NCC34CC=CC(C3)OC4)n2)c1C | HSA | 0 |
117,184,625 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCCOCC(F)F)nc(Nc2cc(C3CC3)[nH]n2)n1 | sEH | 0 |
150,781,646 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cl.Nc1cc(O)ccn1 | Cc1ncc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
85,814,291 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])[C@H](Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2c3ccccc3nc3ccccc23)n1)C1CCCC1 | sEH | 0 |
127,175,929 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | NCc1cn(C(F)F)c2ccccc12 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCc2cn(C(F)F)c3ccccc23)n1 | HSA | 0 |
144,612,406 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCc3cc(F)cc(F)c3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)cc1C(F)(F)F | HSA | 0 |
119,768,624 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cncc(Cl)n2)n1 | sEH | 0 |
155,661,701 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2ccc3c(c2)CNCC3)n1 | sEH | 0 |
183,175,201 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | HSA | 0 |
217,722,484 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc(F)cn3)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | HSA | 0 |
201,610,520 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c(CO)c1 | sEH | 0 |
97,203,121 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Nc1ncco1 | COc1cc(CNc2nc(Nc3ncco3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c2ccccc2n1 | HSA | 0 |
244,623,695 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CC2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)N[Dy] | sEH | 0 |
85,052,788 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCCN3CC=C(C)CC3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)c(Br)cn1 | HSA | 0 |
111,798,451 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2cc(O)ccn2)n1)C1CC1 | HSA | 0 |
142,008,657 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2c(C)cc(O)cc2C)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
245,909,262 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCNC(=O)c2cccnc2)nc(NCCn2cc(C3CC3)nn2)n1)N[Dy] | BRD4 | 0 |
96,132,673 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | NCCOc1cccnc1 | COc1ccc(Nc2nc(NCCOc3cccnc3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c(Cl)c1 | HSA | 0 |
34,188,658 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccncc1N | COc1cncc(N)n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cncc(OC)n3)nc(Nc3cnccc3C)n2)c1 | HSA | 0 |
256,043,639 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CC(=O)Nc1cccc(N)n1 | Cc1ccc2cccc(N)c2n1 | CC(=O)Nc1cccc(Nc2nc(Nc3cccc4ccc(C)nc34)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)n1 | sEH | 0 |
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