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 |
|---|---|---|---|---|---|---|
167,646,908 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)s1 | sEH | 1 |
122,985,540 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc4ncccc4c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
90,208,031 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
203,349,788 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c(C#N)c4)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
74,719,235 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@@H]4CCCO4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,252,274 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | NCc1cnn(Cc2ccccc2)c1 | O=C(CNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCc1ccncc1 | sEH | 1 |
251,642,947 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Nc1nnn[nH]1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2nnn[nH]2)n1)N[Dy] | HSA | 1 |
115,741,878 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
83,077,250 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | NCC1CC2(CC2)CO1 | COc1cccc(Nc2nc(NCC3CC4(CC4)CO3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1F | sEH | 1 |
68,836,637 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 1 |
127,140,103 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2CSC2)nc(Nc2cccc(OCc3ccccc3)c2)n1 | HSA | 1 |
82,210,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3nc4ccc(Cl)cc4s3)n2)CC1 | sEH | 1 |
212,687,234 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Br)cc2OC)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 1 |
121,597,897 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2nnc3ncccn23)nc(NCC2(c3ccncc3)CC2)n1 | HSA | 1 |
17,696,850 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | CC(=O)c1ccc(N)c(F)c1 | COc1ccc(Nc2nc(Nc3ccc(C(C)=O)cc3F)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
107,780,683 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2cc(Br)no2)nc(Nc2cnc(Cl)c(Cl)c2)n1 | HSA | 1 |
18,088,800 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)CC(Nc1nc(NCc2cnoc2C2CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,565,116 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3SCCS3)nc(NCC(O)c3ccc(Cl)s3)n2)CC1 | sEH | 1 |
264,233,669 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | CSSCCN.Cl | CSSCCNc1nc(NCCC2CC2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 1 |
213,105,403 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)sc1C | HSA | 1 |
82,758,476 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ncc(Cl)c(Cl)n3)n2)CC1 | sEH | 1 |
83,015,405 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Nc1ccc2nsnc2c1 | COC1CCC(CCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4nsnc4c3)n2)CC1 | sEH | 1 |
36,483,300 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cn1cc(N)ccc1=O | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
90,928,649 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | sEH | 1 |
89,523,586 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1ccc(F)nc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(F)nc3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
168,771,658 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nccnc1Cl | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3nccnc3Cl)nc(Nc3cccc4cnccc34)n2)c1 | HSA | 1 |
82,254,926 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Nc1c(F)cccc1F | NC(=O)C(F)(F)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(F)cccc2F)n1 | sEH | 1 |
82,197,056 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCc4cc(=O)nc[nH]4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)sc2C1 | sEH | 1 |
257,281,881 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | CNC(=O)c1ccc(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
64,789,076 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cncc(F)c3)nc(NCc3ccc(Oc4cccnc4)c(F)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
73,006,095 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | NCC1CS(=O)(=O)c2ccccc21 | C=C(Cl)CNc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
81,925,562 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(OC)(OC)C2)n1 | sEH | 1 |
253,664,163 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)c(Cl)c3F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c1 | BRD4 | 1 |
218,163,711 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1[nH][nH]c(=O)c1CCN | COc1ccc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
19,803,086 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CCC(C)C(Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 1 |
73,263,165 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cn1ccc(N)n1 | COc1ccc(Nc2nc(Nc3ccn(C)n3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
81,805,064 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.Cl.NCCCN1CCNC(=O)C1 | CCN(CCCNc1nc(NCCCN2CCNC(=O)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
83,487,356 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCC1(CO)CC=CC1 | Cn1cncc1C(CNc1nc(NCC2(CO)CC=CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCCC1 | sEH | 1 |
269,646,311 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC(F)(F)CC2CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 1 |
82,134,050 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cnc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
82,787,243 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CC(C)Cn1cnc2c(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ncncc4Br)n3)nc3ccccc3c21 | sEH | 1 |
218,037,930 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cccnc2N(C)C)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
18,298,517 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(C)CC(Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 1 |
83,175,395 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1cc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)on1 | sEH | 1 |
292,925,230 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCc2nnc3ncccn23)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | HSA | 1 |
52,987,855 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 1 |
107,126,631 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(O)c(C)c2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | BRD4 | 1 |
167,184,991 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ncc(Cl)nc3Cl)n2)c1 | HSA | 1 |
228,815,685 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CC(C)(C#N)c1ccc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
259,313,913 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(=O)SCCN.Cl | Nc1ncc(Cl)nc1Cl | CC(=O)SCCNc1nc(Nc2ncc(Cl)nc2Cl)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
83,152,757 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1cc(Cl)ccc1F | Cc1cc(F)ncc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)ccc2F)n1 | sEH | 1 |
82,545,647 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(Nc3c(F)cccc3F)n2)CC1 | sEH | 1 |
82,672,490 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3ccc4c(c3)oc3ccccc34)n2)CC1 | sEH | 1 |
83,395,454 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCCCOc2cccc(F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
129,896,377 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Nc1cc(C2CC2)[nH]n1 | COc1cc2c(cc1CNc1nc(Nc3cc(C4CC4)[nH]n3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n1)OCO2 | HSA | 1 |
167,095,017 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.Cn1cc(N)ccc1=O | Cc1ccccc1-c1csc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n1 | BRD4 | 1 |
83,513,396 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Nc1ccc(O)cc1C(F)(F)F | N#Cc1cncnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | sEH | 1 |
216,373,204 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4ccccc4C(=O)c4ccccc4C(=O)N[Dy])n3)ccc2n1 | HSA | 1 |
250,663,575 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1C | BRD4 | 1 |
257,821,086 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
83,615,258 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cl.NCc1ncon1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ncon3)nc(NCc3ccccc3N3CCOCC3)n2)CC1 | sEH | 1 |
74,112,798 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | NCCc1ncc(Br)s1 | CC(C)(C#N)c1ccc(Nc2nc(NCCc3ncc(Br)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
82,101,434 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CC1Cc2cc(CN)ccc2O1 | Cc1ccc(Nc2nc(NCc3ccc4c(c3)CC(C)O4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Br | sEH | 1 |
215,992,408 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cc1cc(N)n[nH]1 | COc1ccc(O)c(Nc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
261,255,843 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)s1 | BRD4 | 1 |
234,999,441 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCC(O)C1CCCC1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCCC(O)C3CCCC3)nc(N3CC(C(=O)N[Dy])C3)n2)ccc1F | BRD4 | 1 |
181,147,721 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1cn[nH]c1 | COc1cncc(Nc2nc(Nc3cn[nH]c3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
178,241,060 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
237,292,737 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)ccc1Cl | BRD4 | 1 |
276,579,428 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H]1CCCN1c1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc([N+](=O)[O-])cn2)n1)N[Dy] | sEH | 1 |
83,569,982 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCN3CC4CCC3C4)nc(NCc3cn4cc(Br)ccc4n3)n2)CC1 | sEH | 1 |
73,634,184 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1ccc2c(c1)CNC2=O | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
73,550,498 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 1 |
19,480,037 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNCC2 | Nc1ccc2cn[nH]c2c1 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc3cn[nH]c3c2)n1)C(=O)N[Dy] | sEH | 1 |
272,821,206 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cl.Cn1cc(N)ccc1=O | Cc1sc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c(C#N)c1C | BRD4 | 1 |
50,229,293 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cccc(CCCN)n1 | CCOC(=O)c1ncccc1Nc1nc(NCCCc2cccc(C)n2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 1 |
44,133,722 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cn1c(N)cc(=O)n(C)c1=O | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | sEH | 1 |
82,016,159 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | NCc1cccc(N2CCOCC2)c1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2cccc(N3CCOCC3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
284,256,259 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCc1noc2c1COCC2 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2noc3c2COCC3)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
162,825,956 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1noc2c1COCC2 | O=C(O)c1cc(Nc2nc(NCc3noc4c3COCC4)nc(NCc3ccc(O)c4ncccc34)n2)cc(C(=O)N[Dy])c1 | sEH | 1 |
83,436,587 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
43,502,047 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cn[nH]c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)c1 | HSA | 1 |
74,327,310 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cc1ncccc1N | COc1cc(CNc2nc(Nc3cccnc3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 1 |
188,041,578 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3n[nH]c4ncccc34)n2)cc1 | BRD4 | 1 |
81,747,026 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CC(C)(C)c1ocnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | sEH | 1 |
83,561,114 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CSC3)nc(Nc3nc4cc(Br)ccn4n3)n2)CC1 | sEH | 1 |
74,500,332 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1cc[nH]c(=O)c1 | Cc1ccnc(Cl)c1Nc1nc(Nc2cc[nH]c(=O)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
126,401,538 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nc2c(s1)CCCC2 | CC(C)(C#N)c1ccc(Nc2nc(Nc3nc4c(s3)CCCC4)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
202,757,677 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1ccc2nnc(CN)n2n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nnc3ccc(OC)nn23)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
62,518,649 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1sc(CN)nc1C(C)C | Cc1cn(-c2cc(Nc3nc(NCc4nc(C(C)C)c(C)s4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | sEH | 1 |
203,216,142 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
186,948,558 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | BRD4 | 1 |
82,617,767 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc(F)cc4CO)n3)ccc21 | sEH | 1 |
174,823,723 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2cncc(F)c2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | HSA | 1 |
96,634,220 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCCC2CSC2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
83,000,321 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | CC(C)(C)c1cc(N)n[nH]1 | COC(C)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C1CC1 | sEH | 1 |
43,682,333 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1cnc(N)cn1 | COc1ccc(CN)cc1C#N.Cl | CCOC(=O)c1cnc(Nc2nc(NCc3ccc(OC)c(C#N)c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cn1 | sEH | 1 |
238,861,571 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1ccc(N)cc1[N+](=O)[O-] | NCCC(=O)N1CCN(c2ccccn2)CC1 | COc1ccc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)cc1[N+](=O)[O-] | sEH | 1 |
278,323,561 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)cc1)N[Dy] | HSA | 1 |
274,413,192 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc2c(c1)CCCC2=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(C[C@H](Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ccc3c(c2)CCCC3=O)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
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