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 |
|---|---|---|---|---|---|---|
123,399,463 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cncc(OC)n2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
235,607,851 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cc1nc(CCN)sc1C | COc1cccc(Nc2nc(NCCc3nc(C)c(C)s3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c1F | HSA | 0 |
2,857,573 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cc(O)ccn1 | COc1ccc2nnc(CN)n2n1 | C#CC[C@@](C)(Nc1nc(NCc2nnc3ccc(OC)nn23)nc(Nc2cc(O)ccn2)n1)C(=O)N[Dy] | HSA | 0 |
180,919,315 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCCC(C)O)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)o1 | HSA | 0 |
106,010,624 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1nc2c(s1)COCC2 | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4nc5c(s4)COCC5)nc(N[C@@H](Cc4cccs4)C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | sEH | 0 |
244,537,884 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCc3ccc[n+]([O-])c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cn1 | BRD4 | 0 |
136,579,232 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c(CO)c1 | sEH | 0 |
286,095,470 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2ccsc2C(F)(F)F)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
19,943,942 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(N)cccc1F | CC(CN)S(C)=O | CCC(C)C(Nc1nc(NCC(C)S(C)=O)nc(Nc2cccc(F)c2C)n1)C(=O)N[Dy] | sEH | 0 |
71,522,242 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | N#Cc1cc(N)ccc1Cl | Nc1ccc(N2CCOCC2)cn1 | N#Cc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
254,241,571 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Cc1cc(N)n[nH]1 | Cc1ccc(Nc2nc(Nc3cc(C)[nH]n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)nn1 | HSA | 0 |
18,862,801 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)cnc1N | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1cc(C#N)cnc1Nc1nc(NCC(O)c2ccc(Cl)s2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 0 |
24,705,368 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCC1(N2CCOCC2)CC1 | Cl.Cl.NCc1nccn1-c1ccccc1 | CCc1cccc(Nc2nc(NCc3nccn3-c3ccccc3)nc(NCC3(N4CCOCC4)CC3)n2)c1C(=O)N[Dy] | sEH | 0 |
264,872,891 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3nn(CC)cc3c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
21,657,484 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCCc1nccn1C(F)F | CCCCC(Nc1nc(NCCc2nccn2C(F)F)nc(Nc2ccc3c(c2)CNCC3)n1)C(=O)N[Dy] | HSA | 0 |
133,913,859 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3cccnc3[N+](=O)[O-])nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)C(C)(C)O1 | BRD4 | 0 |
52,406,478 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | CN(C)c1ncccc1CN.Cl.Cl | CCOC(=O)c1csc(Nc2nc(NCc3cccnc3N(C)C)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
69,462,863 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccccn1 | Nc1ccc2c(c1)OCO2 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3ccccn3)nc(Nc3ccc4c(c3)OCO4)n2)cc1 | sEH | 0 |
46,701,217 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | COc1c(F)ccc(F)c1CN.Cl | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | HSA | 0 |
153,371,627 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)sn1 | sEH | 0 |
273,295,061 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2ccc(N3CCOCC3)cc2)n1)N[Dy] | sEH | 0 |
203,418,047 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | sEH | 0 |
273,658,280 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COC(=O)c1scnc1N | N#CC1=C(N)CCC1 | COC(=O)c1scnc1Nc1nc(NC2=C(C#N)CCC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 0 |
91,892,413 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1nccc2cccnc12 | Cc1cc(O)cc(C)c1Nc1nc(Nc2nccc3cccnc23)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
145,086,966 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | CC1CC(CN)C(C)O1 | COC(=O)c1cnc(Nc2nc(NCC3CC(C)OC3C)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
282,486,465 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Nc1nc(-c2ccccc2Cl)cs1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
12,455,310 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCc1ccsc1C(F)(F)F | CC(C)(C)OC(=O)CC(Nc1nc(NCC=Cc2cccnc2)nc(NCc2ccsc2C(F)(F)F)n1)C(=O)N[Dy] | BRD4 | 0 |
249,583,620 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CCN(CCCNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)S(C)(=O)=O | BRD4 | 0 |
226,300,357 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)c(=O)[nH]1 | HSA | 0 |
128,999,881 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1ccc(F)cc1CO | Cc1nnc(CCCNc2nc(Nc3ccc(F)cc3CO)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)s1 | HSA | 0 |
211,141,192 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3cc[nH]c(=O)n3)n2)c1C(=O)O | HSA | 0 |
61,373,756 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Nc1cc(-c2cccc(Br)c2)no1 | Cc1cc(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)ccc1Cl | sEH | 0 |
266,918,817 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cn1cncc1C(CN)N1CCCC1 | C#CCOc1cccc(CNc2nc(NCC(c3cncn3C)N3CCCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | BRD4 | 0 |
215,426,461 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4c(F)cccc4N4CCCC4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)CCCO2)cn1 | HSA | 0 |
84,508,300 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NCc3cccc(C(=O)N[Dy])c3)n2)CCOCC1 | HSA | 0 |
21,972,303 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COC(=O)c1ccc(N)cc1O | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCOc1cc(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(Nc3ccc(C(=O)OC)c(O)c3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
9,641,893 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cc1 | CC(=O)Nc1cccc(N)n1 | C=CC[C@@H](Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cccc(NC(C)=O)n2)n1)C(=O)N[Dy] | HSA | 0 |
48,983,808 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(F)cc(F)n1 | Nc1cccnc1Cl | Cc1cc(Br)c(Nc2nc(Nc3nc(F)cc(F)n3)nc(Nc3cccnc3Cl)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
139,737,643 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cl.NCC1Cc2ccccc2NC1=O | COc1cnc(CNc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
34,759,581 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccc2[nH]ccc12 | NCCc1nccc(C2CC2)n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cccc4[nH]ccc34)n2)c1 | BRD4 | 0 |
122,182,965 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1ccc(N)c(CO)c1 | CNC(=O)c1ccc(Nc2nc(Nc3ccc(C)cc3CO)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
204,431,551 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NC3=C(C#N)CCC3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)sc1C | HSA | 0 |
95,254,496 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCCN2CCS(=O)CC2)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 0 |
276,447,235 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(C[C@H]1CCCN1c1nc(NCc2cccc(C(F)(F)F)n2)nc(NCC(c2cccc(F)c2)N2CCOCC2)n1)N[Dy] | HSA | 0 |
268,141,202 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NCC1(C2CC2)CCCO1 | CCSCCNc1nc(NCC2(C3CC3)CCCO2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
121,928,028 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c(C)n1 | BRD4 | 0 |
251,068,016 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | NCC1(O)CC1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cc(Br)cc3cccnc23)nc(NCC2(O)CC2)n1)N[Dy] | sEH | 0 |
199,787,625 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.NCC1C=CCC1 | Cc1cccnc1NC(=O)CCNc1nc(NCC2C=CCC2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
128,229,393 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCCC3CSC3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
114,377,683 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ncnc3c2ncn3C2CCCCO2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
132,895,210 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ncccc3F)n2)CC1 | HSA | 0 |
143,094,778 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3cc(C)no3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)cc1 | HSA | 0 |
292,525,980 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCn2cnc3sccc3c2=O)nc(NCC(F)(F)C(F)(F)F)n1 | BRD4 | 0 |
215,984,569 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | NCCN1CC[C@@H](O)C1 | COc1ccc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)cc1Cl | HSA | 0 |
156,115,761 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cc1nnsc1CN | CSc1ccc(CNc2nc(NCc3snnc3C)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
56,256,478 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1cncc1C(CN)N1CCCC1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)cc1 | HSA | 0 |
69,133,514 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2ccc(-n3cncn3)cc2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
266,790,463 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)[nH]n1 | HSA | 0 |
132,144,785 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CSSCCNc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 0 |
209,466,780 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | NCc1nccs1 | COc1ccccc1OCCCCNc1nc(NCc2nccs2)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
172,127,097 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3cc(Cl)ncc3C(=O)N[Dy])nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)c(CO)c1 | BRD4 | 0 |
127,949,146 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(NCCn2cnc3ccsc3c2=O)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 0 |
82,983,654 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cccc2[nH]ccc12 | COC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc4[nH]ccc34)n2)cc1OC | BRD4 | 0 |
215,894,429 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | COC(=O)c1cc(O)cc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
222,923,507 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4nnc(-c5ccncc5)[nH]4)nc(NCc4nnc5ncccn45)n3)n2)cc1 | sEH | 0 |
170,330,487 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | N#Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)ncc1Cl | BRD4 | 0 |
241,041,855 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1nc(Br)cn2ccnc12 | COc1ccc(Nc2nc(Nc3nc(Br)cn4ccnc34)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)cn1 | BRD4 | 0 |
139,099,582 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Nc1ccc2nsnc2c1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCC2(O)CC2)nc(Nc2ccc3nsnc3c2)n1 | HSA | 0 |
23,743,306 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(F)c(F)cc2Br)nc(Nc2cc(OC)c(C(=O)N[Dy])cc2S(=O)(=O)CC)n1 | HSA | 0 |
281,917,575 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
247,540,778 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cn1ncc(C#N)c1N | COc1c(F)ccc(F)c1CNc1nc(Nc2c(C#N)cnn2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 0 |
32,139,469 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCC(F)(F)C(F)(F)F | Nc1ccc2c(c1)CCCC2=O | COc1cc(Nc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3ccc4c(c3)CCCC4=O)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
120,116,896 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1cn2nc(Cl)ccc2n1 | COc1cccc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1F | HSA | 0 |
101,403,905 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CC1CN(S(=O)(=O)CCNc2nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 0 |
288,138,327 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCc2nc3cnccc3s2)nc(NCc2noc3ccc(F)cc23)n1 | BRD4 | 0 |
172,935,565 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCc2c[nH]c3ccccc23)nc(NCC(F)(F)C2CC2)n1 | HSA | 0 |
43,203,059 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | N#Cc1cccnc1N | Nc1ncco1 | CSc1ncc(Nc2nc(Nc3ncco3)nc(Nc3ncccc3C#N)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
570,109 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CC(CN)c1nccs1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC2CCCC2)nc(NCC(C)c2nccs2)n1 | HSA | 0 |
223,474,042 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1cn[nH]c1 | CCSC1CCC1(O)CNc1nc(Nc2cn[nH]c2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
70,034,658 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CS(=O)(=O)NC1CCCC1CN.Cl | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2CCCC2NS(C)(=O)=O)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1)c1ccsc1 | BRD4 | 0 |
120,923,024 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cc1ccc(Cl)c(N)c1 | C#CCOc1ccc(CNc2nc(Nc3cc(C)ccc3Cl)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
70,446,585 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | N#Cc1cncnc1N | Cl.NCCS(=O)(=O)C1CCOCC1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3ncncc3C#N)n2)c1 | BRD4 | 0 |
243,665,902 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | N#Cc1cncnc1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
163,490,428 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CC1(C)NC(=O)N(CCCNc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)C1=O | HSA | 0 |
147,515,641 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
170,524,937 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCC3CCCC3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n1)OC(C)C2 | sEH | 0 |
276,495,689 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
162,473,016 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CN(CCNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1)C1CCOCC1 | BRD4 | 0 |
145,759,062 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(Nc2cc(Cl)ncn2)nc(Nc2n[nH]c3ncccc23)n1 | BRD4 | 0 |
293,199,549 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | COc1cc2nc(Cl)nc(N)c2cc1OC | CCS(=O)CCNc1nc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
247,820,619 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | NCC12CC=CC(C1)OC2 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2nc(-c3ccncc3)no2)nc(NCC23CC=CC(C2)OC3)n1)N[Dy] | BRD4 | 0 |
103,834,173 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | BRD4 | 0 |
237,998,494 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ccncc1[N+](=O)[O-] | O=C(CC1(CNc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccncc3[N+](=O)[O-])n2)CCCCC1)N[Dy] | HSA | 0 |
183,691,867 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(NCc3cocn3)n2)cc1C(F)(F)F | HSA | 0 |
83,020,298 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | COC(=O)c1cc(N)ccc1Cl | COC[C@H](CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)c(C(=O)OC)c2)n1)OC | sEH | 0 |
113,625,430 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CSc1ccc(CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)o1 | HSA | 0 |
291,576,324 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cl.NCCC(=O)NCc1ccccc1 | Cn1cc(C2(CNc3nc(NCCC(=O)NCc4ccccc4)nc(N4CCOC[C@@H]4C(=O)N[Dy])n3)CCCO2)cn1 | BRD4 | 0 |
106,056,941 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3cc(Cl)c([N+](=O)[O-])cc3C)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
30,138,680 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ccc(F)nc1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NC2=NC(=O)CS2)nc(Nc2ccc(F)nc2)n1 | sEH | 0 |
35,002,709 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CN(C)c1ncccc1CN.Cl.Cl | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCc3cccnc3N(C)C)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)c1 | sEH | 0 |
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