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 |
|---|---|---|---|---|---|---|
178,386,411 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1)c1ccno1 | BRD4 | 0 |
27,474,736 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cc(C#N)c(F)cc1N | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3cc(F)c(C#N)cc3OC)n2)c1 | HSA | 0 |
238,154,914 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1cccc2cc[nH]c12 | Nc1cccc(N2CCOCC2)c1 | O=C(CC1(CNc2nc(NCc3cccc4cc[nH]c34)nc(Nc3cccc(N4CCOCC4)c3)n2)CCCCC1)N[Dy] | HSA | 0 |
11,742,936 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(C(F)(F)F)cnc1Cl | Nc1cncc(F)c1 | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3cncc(F)c3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
181,607,740 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCc2ccc3scnc3c2)nc(NCC2CCC3CC3C2)n1 | HSA | 0 |
134,770,022 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | CS(=O)CCCCN | CS(=O)CCCCNc1nc(NCCC2SCCS2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
114,821,693 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3ccc(Cl)c(C)n3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)s1 | sEH | 0 |
24,570,637 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCC[C@@H]1NC(=O)NC1=O | NCC12CC=CC(C1)OC2 | CCc1cccc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(NCC34CC=CC(C3)OC4)n2)c1C(=O)N[Dy] | HSA | 0 |
625,708 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCc1nc2c(s1)CCCCC2 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCc2nc3c(s2)CCCCC3)n1 | HSA | 0 |
284,761,876 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1cc(Cl)nc(Cl)c1N | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3c(C)cc(Cl)nc3Cl)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1C | HSA | 0 |
186,775,975 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCCCN3CCNC(=O)C3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c(C)[nH]1 | HSA | 0 |
33,912,558 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Nc1nccc2cccnc12 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3nccc4cccnc34)n2)c1 | BRD4 | 0 |
183,983,947 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)c1 | HSA | 0 |
178,500,051 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | COc1cnc(N)nc1 | COc1cnc(Nc2nc(Nc3ccc(F)cn3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
119,352,889 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCN3CCCS3(=O)=O)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)nn1 | HSA | 0 |
238,001,620 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(CC1(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)CCCCC1)N[Dy] | HSA | 0 |
88,667,216 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ncc(C)s2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | sEH | 0 |
56,667,942 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | C=CCOCCCN | N#Cc1nc[nH]c1N | C=CCOCCCNc1nc(Nc2[nH]cnc2C#N)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
159,396,717 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | NCC1CCC(C(F)F)CC1 | Cc1c(F)cccc1Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
222,802,143 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCC(F)(F)CC3CC3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)cc1CN1CCOCC1 | BRD4 | 0 |
155,512,542 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2cn3cc(Br)ccc3n2)n1 | BRD4 | 0 |
134,993,219 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)c(C#N)c1C | sEH | 0 |
121,732,181 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1Cl | sEH | 0 |
116,441,328 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)oc1C | BRD4 | 0 |
229,794,918 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
56,111,617 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC(F)(F)C1CC1 | Cc1cnc(CN)o1.Cl | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ncc(C)o3)nc(NCC(F)(F)C3CC3)n2)cc1 | HSA | 0 |
97,869,640 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2ccc(F)cc2CO)n1 | HSA | 0 |
109,774,258 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCc2ccncn2)n1 | HSA | 0 |
205,783,742 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1cc(F)c(F)cc1Br | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2cc(F)c(F)cc2Br)n1 | sEH | 0 |
132,648,612 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)sc1C | BRD4 | 0 |
25,805,044 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCC12CCCC(CO1)C2 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CN(c1nc(NCC23CCCC(CO2)C3)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
206,251,799 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc(C#N)c(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)s1 | sEH | 0 |
65,506,017 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN(C)C1(CN)CCSC1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4(N(C)C)CCSC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)ccc2n1 | BRD4 | 0 |
271,845,356 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1nccc(-c2cccnc2)n1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2nccc(-c3cccnc3)n2)n1)N[Dy] | sEH | 0 |
12,295,778 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1ccc(N)cc1F | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
80,150,309 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCOCC(F)F)nc(NC3(C(=O)N[Dy])CCOCC3)n2)ccc1=O | sEH | 0 |
288,480,150 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Nc1cccc(F)n1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(Nc2cc(Cl)ccn2)nc(Nc2cccc(F)n2)n1 | BRD4 | 0 |
247,785,721 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCc4nc5c(s4)COCC5)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4Cl)n3)cc2)ccn1 | HSA | 0 |
76,755,974 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2cc(Br)cc3cccnc23)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
231,128,756 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1Cl | sEH | 0 |
234,732,258 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(N3CC(C(=O)N[Dy])C3)n2)cc(=O)n(C)c1=O | BRD4 | 0 |
168,871,435 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cc1cccc(CCCN)n1 | C#Cc1cccc(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
48,558,427 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 0 |
170,531,387 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
55,075,264 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cl.NCCC(=O)NCc1ccccc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCCOc2cccc(F)c2)nc(NCCC(=O)NCc2ccccc2)n1 | HSA | 0 |
157,621,543 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2ccc3scnc3c2)nc(NCC2(O)CC2)n1 | HSA | 0 |
65,992,873 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCC1CC2(C1)CC2(F)F | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3CC4(C3)CC4(F)F)n2)cc1 | HSA | 0 |
66,051,573 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Nc1ncns1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3ncns3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)CC1 | BRD4 | 0 |
120,061,313 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | N#Cc1cccc(N)n1 | COCc1ccc(Nc2nc(Nc3cccc(C#N)n3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
5,410,820 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(Cl)c(Cl)n1 | Nc1ncc(Cl)cc1Cl | C#CC[C@H](Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2ncc(Cl)cc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
233,688,383 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC(=O)N1CCCO1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCC(=O)N2CCCO2)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
132,207,212 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2ncnc3c2ncn3C2CCCCO2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 0 |
105,286,277 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | NCc1cccc(C(=O)N2CCCC2)c1 | N#Cc1cc(F)ccc1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | sEH | 0 |
42,431,384 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCCC1CC1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCC3CC3)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)c1 | sEH | 0 |
278,673,877 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(Cl)cnc1Cl | Cl.NCC(F)(F)C1CC1 | O=C(Cc1ccc(Nc2nc(NCC(F)(F)C3CC3)nc(Nc3cc(Cl)cnc3Cl)n2)cc1)N[Dy] | HSA | 0 |
7,135,937 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCNC(=O)c1ccc(F)cc1 | CCn1nccc1CN | C=CCC(Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(NCc2ccnn2CC)n1)C(=O)N[Dy] | sEH | 0 |
224,357,139 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2cn[nH]c2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
8,909,136 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | Cc1ccc(CN)c(Cl)n1 | C=CC[C@@H](Nc1nc(NCc2ccc(C)nc2Cl)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
187,535,336 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1c(F)cccc1F | CN(CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2c(F)cccc2F)n1)C1CCOCC1 | sEH | 0 |
127,133,998 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)NC3CCCC3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cc1F | HSA | 0 |
224,472,887 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cnc(Cl)cc1N | Cc1cnc(Cl)cc1Nc1nc(NCC(C)(C)CCC#N)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
165,092,456 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | NCCC1CCOC1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCC=C(Cl)Cl)nc(NCCC3CCOC3)n2)c1 | sEH | 0 |
102,914,988 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCc2cn[nH]c2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 0 |
193,657,440 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | BRD4 | 0 |
220,675,664 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Nc1ncnc2[nH]ncc12 | O=C(NCCCNc1nc(Nc2cncc(C(=O)N[Dy])n2)nc(Nc2ncnc3[nH]ncc23)n1)c1ccc(F)cc1 | sEH | 0 |
152,897,329 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1cc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)ncc1Cl | HSA | 0 |
159,539,630 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
22,346,272 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1cc(CO)ccn1 | CCOc1cc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(Nc3cc(CO)ccn3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
8,691,604 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc(-c2cccnc2)n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | C=CCC[C@@H](Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2nccc(-c3cccnc3)n2)n1)C(=O)N[Dy] | HSA | 0 |
25,227,403 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COC(=O)c1cc(Cl)ccc1N | Nc1ccc(Cl)nc1Cl | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(Cl)nc2Cl)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
291,573,532 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cn1cc(CNc2nc(Nc3ncns3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)c(=O)[nH]c1=O | HSA | 0 |
228,704,899 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)sn1 | HSA | 0 |
153,082,817 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | NC(=O)C1=NOC(CNc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)C1 | sEH | 0 |
32,511,775 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1ccc(F)nc1 | NCCc1ccc(N2CCOCC2)c(F)c1 | COc1cc(Nc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3ccc(F)nc3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
237,962,099 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.N=C(N)CCCN | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(NC(=N)CCCN)n2)o1 | sEH | 0 |
30,191,827 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | CS(=O)(=O)NC(=O)CCN.Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCC(=O)NS(C)(=O)=O)nc(NCCN2CCC3(C2)OCCO3)n1 | HSA | 0 |
64,618,898 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(=O)oc2cc(N)ccc12 | Nc1nc2ccccc2[nH]1 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nc5ccccc5[nH]4)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc12 | sEH | 0 |
20,756,055 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)S(C)=O | COc1ccncc1CN | CCCCC(Nc1nc(NCc2cnccc2OC)nc(NCC(C)S(C)=O)n1)C(=O)N[Dy] | BRD4 | 0 |
110,722,873 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)c1 | HSA | 0 |
286,089,186 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
282,444,689 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1cc(=O)[nH]c(=S)[nH]1 | COc1ccc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
223,266,912 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCC(c4cccc(F)c4)N4CCOCC4)nc(Nc4ccsc4)n3)n2)cc1 | BRD4 | 0 |
140,912,742 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3cc(C)c([N+](=O)[O-])cn3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cn1 | BRD4 | 0 |
221,288,772 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CCON(CC)C(=O)CNc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2cnccc2C(=O)N[Dy])n1 | BRD4 | 0 |
17,618,123 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | NCC(c1cccc(F)c1)N1CCOCC1 | COC(=O)c1ccc(Nc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
214,633,460 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Nc1nc2ccccc2s1 | C#Cc1ccc(Nc2nc(Nc3nc4ccccc4s3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)cc1 | sEH | 0 |
169,889,911 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3cncc(Cl)n3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | HSA | 0 |
30,940,465 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1nc(N)ccc1[N+](=O)[O-] | NCC1(O)CCCC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC3(O)CCCC3)nc(Nc3ccc([N+](=O)[O-])c(C)n3)n2)cn1 | HSA | 0 |
184,464,491 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.NCc1cnc(Cl)s1 | Cc1cc(C#N)cnc1Nc1nc(NCc2cnc(Cl)s2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 0 |
206,990,384 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])c1ccc2cc(Nc3nc(Nc4nccnc4Cl)nc(Nc4ncc(Cl)nc4Cl)n3)ccc2c1 | sEH | 0 |
13,827,469 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC2CC2C1 | Nc1ccc2nccn2c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC2CCC3CC3C2)nc(Nc2ccc3nccn3c2)n1)C(=O)N[Dy] | HSA | 0 |
203,555,879 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc(F)cc2Cl)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 0 |
128,480,081 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cnc(Br)cn2)n1 | sEH | 0 |
207,232,443 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(F)c(OC)c(F)c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | BRD4 | 0 |
192,531,159 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCCNC(=O)c2cccnc2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)C(=O)N1CCCC1 | BRD4 | 0 |
113,089,813 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ccc(-c4ccccc4)cn3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)cn1 | HSA | 0 |
227,353,552 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])c1ccc2nc(Nc3nc(NCC4(O)CCSC4)nc(Nc4cc(C(F)(F)F)cnc4Cl)n3)sc2c1 | HSA | 0 |
50,704,219 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCC2CCCC2(F)F)nc(NCc2cn3cc(Br)ccc3n2)n1 | HSA | 0 |
176,970,961 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCN3CCS(=O)CC3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
79,795,285 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | CN(C)c1cccnc1CN | COc1ccc(Nc2nc(NCc3ncccc3N(C)C)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c(Cl)c1 | HSA | 0 |
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