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 |
|---|---|---|---|---|---|---|
81,836,069 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CN(S(=O)(=O)CC)C2)n1 | sEH | 1 |
207,658,003 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4cccc(N5CCOCC5)c4)n3)c2O)c1 | HSA | 1 |
16,363,086 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | CC(=O)SCCNc1nc(NCc2nccn2-c2ccccc2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
251,085,733 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1noc2c1COCC2 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cncc(F)c2)nc(NCc2noc3c2COCC3)n1)N[Dy] | HSA | 1 |
74,765,671 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc3cccnc3c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
267,215,079 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCc1ccc(CN2CCCC2=O)cc1 | COc1nc(Br)ccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 1 |
103,871,995 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2cc(C)ncn2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
123,732,992 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCc4ccno4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
208,599,871 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2cncc(F)c2)nc(NCC2(c3ccncc3)CC2)n1 | HSA | 1 |
81,765,149 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1(O)CC1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)CC2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
83,532,263 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2(N3CCOCC3)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
74,176,719 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CCC(CC)(CNc1nc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)OC | BRD4 | 1 |
88,533,676 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COc1cncc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
74,404,083 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | CC(CCN)S(C)=O | CSC1(CNc2nc(NCCC(C)S(C)=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 1 |
217,920,822 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1cn2nc(Cl)ccc2n1 | CC(=O)c1ccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cn4nc(Cl)ccc4n3)n2)c(F)c1 | BRD4 | 1 |
81,872,351 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | NCc1cccc2c1OCO2 | CNC(=O)C(O)CNc1nc(NCc2cccc3c2OCO3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
103,548,596 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCc1cncc(F)c1 | CC(CNc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)N1CCC1 | sEH | 1 |
118,308,946 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCc2cnc3n2CCOC3)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
195,549,024 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3ccc(=O)n(C)c3)n2)c1Cl | BRD4 | 1 |
111,705,758 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc2[nH]1 | sEH | 1 |
200,974,285 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncnc(Cl)c3Cl)n2)c1F | HSA | 1 |
82,768,103 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3ncc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
218,104,129 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | CC(C)c1nc(N)sc1Br | COC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2nc(C(C)C)c(Br)s2)n1)C1CCCOC1 | HSA | 1 |
130,296,955 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
272,408,183 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)cc(C(F)(F)F)c2)cn1 | sEH | 1 |
103,285,056 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(F)c(Cl)c1F | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ccc(F)c(Cl)c2F)n1 | BRD4 | 1 |
105,240,674 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCc2cnoc2C2CC2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | sEH | 1 |
218,879,387 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])c1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3cccc(N4CCCC4)c3)n2)ccn1 | sEH | 1 |
82,063,823 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCc3cnc(F)cc3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOC1 | sEH | 1 |
284,742,329 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(C)ccc3F)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)o1 | sEH | 1 |
52,408,612 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(CN)c(C)s1 | CCOC(=O)c1ncccc1Nc1nc(NCc2cc(C)sc2C)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
83,460,284 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3nc4ccccc4s3)n2)CC1 | sEH | 1 |
81,919,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1c(F)cccc1F | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(F)cccc2F)n1)CC(N)=O | sEH | 1 |
183,226,417 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1n[nH]c2cc(Cl)ccc12 | COC(=O)c1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c1 | HSA | 1 |
117,557,893 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
271,124,947 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)o1 | HSA | 1 |
151,930,052 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC(O)c2ccc(Cl)s2)n1 | sEH | 1 |
74,963,481 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
198,996,571 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Br.NCc1cccc(Br)n1 | N#Cc1ccc(Nc2nc(NCc3cccc(Br)n3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 1 |
164,294,658 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(Nc2cc(C(=O)N[Dy])ccc2Br)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
81,881,384 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 1 |
265,747,415 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccnc(Cl)n2)n1)N[Dy] | sEH | 1 |
82,336,727 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1ccsc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ccno3)nc(NCc3ccsc3)n2)CC1 | sEH | 1 |
54,409,235 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cncc(F)c1 | NCCOc1cccnc1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCOc3cccnc3)nc(Nc3cncc(F)c3)n2)c1C | sEH | 1 |
260,613,741 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1c(F)ccc(F)c1CN.Cl | Cl.Cn1cc(CN)c(Br)n1 | COc1c(F)ccc(F)c1CNc1nc(NCc2cn(C)nc2Br)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
16,754,868 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccnc(Cl)c1N | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1ccnc(Cl)c1Nc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
81,772,388 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(C)(O)CN4CCOCC4)n3)ccc2O1 | sEH | 1 |
103,611,391 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CS(=O)(=O)c2ccccc21 | CCOC(=O)c1ncccc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
16,471,839 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCS(=O)CCN.Cl | Nc1ccc2c(c1)CNC2=O | CCS(=O)CCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
181,719,420 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
4,868,918 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | COc1cncc(N)n1 | C#CC[C@H](Nc1nc(NCc2cnsc2)nc(Nc2cncc(OC)n2)n1)C(=O)N[Dy] | sEH | 1 |
82,889,912 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cn1nnc(N)n1 | CCC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nnn(C)n2)n1)Oc1ccccc1C | sEH | 1 |
155,977,617 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CC(C)(C)c1cc(N)n[nH]1 | COC(=O)c1ccc(Nc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
292,488,058 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2cncc(F)c2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
218,185,110 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Nc1nccc(=O)[nH]1 | COc1ccncc1CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2nccc(=O)[nH]2)n1 | BRD4 | 1 |
82,633,730 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | C=CCSCCN | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCOCC3)cc2)n1 | sEH | 1 |
47,493,448 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(CN5C(=O)CNC5=O)cc4)nc(Nc4cc(C(=O)N[Dy])c(Br)cc4C)n3)ccc2[nH]1 | HSA | 1 |
267,427,094 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CSCCN1Cc1ccccc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cncc(F)c2)nc(NCC2CSCCN2Cc2ccccc2)n1)N[Dy] | sEH | 1 |
281,910,276 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
270,683,839 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(C)o1 | HSA | 1 |
251,482,178 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c(Cl)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccc2[nH]1 | sEH | 1 |
112,444,407 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1ccc2c(c1)COC2=O | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
262,626,554 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC(C)(C)NC4=O)nc(N[C@@H](C/C=C/c4ccccc4)CC(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
116,304,463 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccnc4OC(F)F)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
99,406,056 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(OC)c([N+](=O)[O-])c2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | BRD4 | 1 |
169,012,918 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.NCc1nnc2ncccn12 | CN1C(=O)Cc2cc(CNc3nc(NCc4nnc5ncccn45)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
83,527,397 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | NCc1ccc(F)nc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc(F)nc3)nc(NCC3(CO)CC4C=CC3C4)n2)CC1 | sEH | 1 |
51,168,569 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ncc(Cl)cc2Cl)n1 | sEH | 1 |
218,116,599 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COC1CCC(CCNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)CC1 | BRD4 | 1 |
242,513,827 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1ccc[nH]c1=O | O=C(COc1cccc(-c2csc(Nc3nc(NCc4ccc[nH]c4=O)nc(NCc4cnc5n4CCOC5)n3)n2)c1)N[Dy] | HSA | 1 |
247,963,370 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cncc(F)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cncc(F)c2)n1)N[Dy] | sEH | 1 |
81,913,247 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(OC)C2CC2)n1 | sEH | 1 |
216,103,896 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | NCc1nc2ccccc2s1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | BRD4 | 1 |
282,850,909 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2cc(O)ccn2)n1 | HSA | 1 |
291,542,036 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)n1 | sEH | 1 |
81,755,237 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1cccc2ncccc12 | CC(C)Cn1cnc2c(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cccc5ncccc45)n3)nc3ccccc3c21 | sEH | 1 |
256,194,012 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CNC(=O)c1ccc(N)cc1F | Nc1cc[nH]n1 | CNC(=O)c1ccc(Nc2nc(Nc3cc[nH]n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cc1F | BRD4 | 1 |
83,115,242 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cn1ncc(C#N)c1N | CSC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C#N)cnn3C)n2)CCOCC1 | sEH | 1 |
82,776,266 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Nc1nc2ccc(Cl)cc2o1 | O=Cc1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | sEH | 1 |
123,856,940 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCc1nc2ccccc2s1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2nc3ccccc3s2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
25,350,946 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1cncc(N)c1 | NCC1CCN(c2ccncc2)CC1 | COc1cncc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
63,230,975 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)(CN)CCC#N | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)o1 | sEH | 1 |
125,691,628 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.NCc1nnc2ncccn12 | Cc1ccccc1-c1csc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
139,316,556 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1)Cn1cccn1 | BRD4 | 1 |
103,984,651 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | HSA | 1 |
83,617,049 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cc1ccccc1-c1csc(N)n1 | Cc1ccccc1-c1csc(Nc2nc(NCc3ccccn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
162,984,814 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1sncc1Br | O=C(O)c1cc(Nc2nc(NCc3sncc3Br)nc(NCc3cnc4n3CCOC4)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
207,605,296 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.NCc1nnc2ncccn12 | O=C1NC(=O)[C@H](CCCNc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)N1 | HSA | 1 |
80,185,987 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCc2cnc3n2CCOC3)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 1 |
11,160,240 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1ccc(N)cc1OC | CSc1nnc(CN)s1 | COc1ccc(Nc2nc(NCc3nnc(SC)s3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
38,490,059 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(C)cc(F)c2)n1 | sEH | 1 |
187,808,761 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cc[nH]n1 | Cc1ccncc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc[nH]n2)n1 | HSA | 1 |
7,861,796 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC[C@@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cccc(F)c2OC)n1)C(=O)N[Dy] | sEH | 1 |
33,952,100 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)ccc1F | sEH | 1 |
82,068,164 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | NCc1sncc1Br | Cc1cc(F)cc(Nc2nc(NCc3sncc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
83,364,254 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1nc[nH]n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCCC3)nc(Nc3nc[nH]n3)n2)CC1 | sEH | 1 |
83,441,813 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4ccc(CN5C(=O)CNC5=O)cc4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
25,188,993 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CCSCCN.Cl | COc1ccc(N)cc1OC | CCSCCNc1nc(Nc2ccc(OC)c(OC)c2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,366,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2cocn2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
190,802,166 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ccc2c(c1)COC2=O | CN(C)c1ncccc1CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | BRD4 | 1 |
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