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 |
|---|---|---|---|---|---|---|
120,366,438 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cnc(-c2ccccc2)s1 | Cn1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,914,924 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1ccc2nsnc2c1 | COC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3nsnc3c2)n1)C1CC1 | sEH | 1 |
242,760,110 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)c1 | sEH | 1 |
253,633,626 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC1CCC(F)(F)CC1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
215,013,174 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(O)cc3C)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
274,612,952 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC(C)(C)NC4=O)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)ccc2[nH]1 | sEH | 1 |
82,054,604 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1ccc2c(c1)oc1ccccc12 | Cc1cc(C)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)c([N+](=O)[O-])c1 | sEH | 1 |
295,007,212 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Br)ccn1 | Nc1nc2ccc(Cl)cc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2cc(Br)ccn2)nc(Nc2nc3ccc(Cl)cc3o2)n1)C(=O)N[Dy] | HSA | 1 |
13,986,606 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1F | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ccc(F)cc2F)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | BRD4 | 1 |
17,467,914 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ccc2c(c1)CC(=O)N2 | CC(C)CC(Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(Nc2ccc3c(c2)CC(=O)N3)n1)C(=O)N[Dy] | BRD4 | 1 |
229,036,701 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | NCc1nccs1 | COc1cc(F)ccc1Nc1nc(NCc2nccs2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
203,151,856 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)c1ccsc1 | HSA | 1 |
82,727,048 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cn3)n2)c(C)s1 | sEH | 1 |
83,588,738 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCc3c(Br)cncc3Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc(Cl)n1 | sEH | 1 |
257,990,355 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CC12CCOCC2 | O=C(C[C@@H](Nc1nc(NCC2CC23CCOCC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
29,855,374 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)c1 | HSA | 1 |
252,224,207 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)C(C)(C)O1 | sEH | 1 |
46,659,736 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
72,759,029 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)sc1Br | sEH | 1 |
272,933,426 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
35,989,824 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C)c1ocnc1CN.Cl | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
134,780,236 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
213,123,463 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)cn1 | HSA | 1 |
111,926,152 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cc(F)cc(F)c4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc2[nH]1 | HSA | 1 |
102,772,590 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1nnsc1CN | Cc1cc(Nc2nc(NCc3snnc3C)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
159,114,405 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1ccc2c(c1)CNC2=O | CC(CNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2ccc3c(c2)CNC3=O)n1)OC(C)(C)C | BRD4 | 1 |
41,539,755 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN(C)c1ncccc1CN.Cl.Cl | Cl.Cn1cc(N)ccc1=O | CN(C)c1ncccc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
169,860,352 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
77,258,992 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cccc(F)n1 | O=C(N[Dy])C1(Nc2nc(Nc3cccc(F)n3)nc(Nc3cccc4cnccc34)n2)CCC1 | HSA | 1 |
19,059,549 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC1CCC(=O)CC1 | Cn1cc(C(F)F)c(CN)n1 | CC(OC(C)(C)C)C(Nc1nc(NCc2nn(C)cc2C(F)F)nc(NC2CCC(=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
195,166,253 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)c1 | sEH | 1 |
98,688,576 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3cc(C(F)(F)F)co3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
116,832,360 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cn1c(N)cc(=O)n(C)c1=O | COc1ccc(Nc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
211,857,530 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | sEH | 1 |
83,442,704 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | NCc1c(Br)cncc1Br | O=C1CNC(=O)N1Cc1ccc(CNc2nc(NCc3c(Br)cncc3Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
270,383,993 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | CC(CN)c1c(Cl)cccc1Cl | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
72,593,767 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc3c(ccn3C)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
110,742,016 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | HSA | 1 |
82,095,356 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCCNS(=O)(=O)c4ccn(C)c4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)n2)cc1 | sEH | 1 |
284,798,412 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCCCc4nnc(C)s4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)sc2c1 | BRD4 | 1 |
78,418,735 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(Nc2ncc([N+](=O)[O-])s2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | HSA | 1 |
18,168,189 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(N2CCOCC2)CC1 | CN1CC(CCN)CC1=O | CC(C)CC(Nc1nc(NCCC2CC(=O)N(C)C2)nc(NCC2(N3CCOCC3)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
153,426,683 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c4I)n3)ccc2N1 | sEH | 1 |
74,381,042 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1cncc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
13,639,880 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC2CCC3(CCC3)CO2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C(=O)N[Dy] | sEH | 1 |
83,370,944 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc4cc[nH]c34)nc(NCC3CCOCC34CCCC4)n2)CC1 | sEH | 1 |
82,079,261 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)nn2C(C)C)n1 | sEH | 1 |
50,508,000 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c(Cl)n1 | BRD4 | 1 |
273,822,441 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1cc(N)ccc1O | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)ccc1O | BRD4 | 1 |
81,768,497 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1c(F)cccc1F | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(F)cccc2F)n1)S(N)(=O)=O | sEH | 1 |
55,585,029 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(=O)SCCN.Cl | Cc1cc(Cl)nnc1N | CC(=O)SCCNc1nc(Nc2nnc(Cl)cc2C)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 1 |
83,274,140 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NCCc4nc5c(s4)COCC5)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nc12 | sEH | 1 |
146,152,263 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1ccc2c(c1)CNC2=O | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 1 |
286,783,732 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | N#Cc1nc[nH]c1N | COc1cc(Nc2nc(Nc3[nH]cnc3C#N)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)ccn1 | HSA | 1 |
60,431,011 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(Cl)ccc12 | Cc1cccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c1C(=O)N[Dy] | HSA | 1 |
82,964,594 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.NCCC1CC1 | CNC(=O)c1ccc(Nc2nc(NCCC3CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
59,790,111 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1sncc1Br | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2sncc2Br)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
173,656,093 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2nc(C)cs2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
81,823,403 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncc(Cl)c(Cl)n1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 1 |
72,877,818 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | BRD4 | 1 |
202,561,633 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccnc(Cl)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c(C)o1 | HSA | 1 |
148,660,211 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 1 |
82,557,878 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | sEH | 1 |
83,531,114 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC2(Cc3ccccc3)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
100,029,951 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C1NC(Cc2ccc(Nc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(N[C@@H](Cc4ccc(F)cc4F)C(=O)N[Dy])n3)cc2)CO1 | BRD4 | 1 |
237,771,669 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1ccc(N)cc1OC | CS(=O)CC(O)CN.Cl | COc1ccc(Nc2nc(NCC(O)CS(C)=O)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cc1OC | BRD4 | 1 |
156,264,385 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cn[nH]c1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cn[nH]c2)n1 | HSA | 1 |
270,659,125 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCC(=O)NCc1ccncc1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC=Cc2cccnc2)nc(NCC(=O)NCc2ccncc2)n1)N[Dy] | HSA | 1 |
82,372,883 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,720,848 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1ncccc1C=O | C=C1CCC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncccc3C=O)n2)CC1 | sEH | 1 |
187,665,739 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ccnc(Cl)c1 | COc1ccc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccnc(Cl)c3)n2)c1 | HSA | 1 |
285,377,914 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cnccn2)n1 | HSA | 1 |
91,184,900 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCCC4CSC4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc21 | sEH | 1 |
71,348,829 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cn1cc(N)ccc1=O | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4ccc(=O)n(C)c4)nc(N[C@@H](CCC(=O)OC4CCCCC4)C(=O)N[Dy])n3)sc2C1 | BRD4 | 1 |
81,960,710 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cc4c(cc3OC)OCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
83,252,627 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(NC(=N)CCCN)n1 | sEH | 1 |
47,118,189 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1ccc2c(c1)CNC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cn1 | BRD4 | 1 |
250,955,186 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)on1 | sEH | 1 |
56,517,555 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CCC2=O | CC(CN)Sc1ccccc1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC(C)Sc3ccccc3)nc(Nc3ccc4c(c3)CCC4=O)n2)cc1 | BRD4 | 1 |
73,900,629 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
65,274,164 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2cnccc12 | Nc1nc(Cl)c2[nH]cnc2n1 | N#Cc1ccc(C[C@@H](Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3cccc4cnccc34)n2)C(=O)N[Dy])cc1 | sEH | 1 |
206,803,710 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)ccc1=O | BRD4 | 1 |
218,212,398 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | Nc1n[nH]c2ncccc12 | CS(=O)C1(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3n[nH]c4ncccc34)n2)CCC1 | BRD4 | 1 |
50,455,927 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | NCc1cc2c(s1)CCSC2 | Cc1cc(C#N)c(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)s1 | HSA | 1 |
6,964,988 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)s1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ncc(C)s2)n1)C(=O)N[Dy] | sEH | 1 |
82,789,844 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nnc(S)s2)n1 | sEH | 1 |
71,402,564 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCCC1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC4)nc(N[C@@H](CCC(=O)OC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
81,826,088 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | CCON(CC)C(=O)CN.Cl | CCOCCCNc1nc(NCC(=O)N(CC)OCC)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,523,635 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.NCC1CCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3ccccc3Br)nc(NCC3CCCC3)n2)CC1 | sEH | 1 |
82,374,821 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4o3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)CC1 | sEH | 1 |
283,548,787 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(OC)ccn2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 1 |
257,283,282 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | Nc1cccnc1Cl | CNC(=O)c1ccc(Nc2nc(Nc3cccnc3Cl)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
74,483,209 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(O)c(CNc2nc(NCc3ccc(O)c4ncccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
43,674,042 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | NCc1cc2c(s1)CCSC2 | CCN(CCCNc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1)S(C)(=O)=O | BRD4 | 1 |
195,526,055 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1conc1CN | Cc1conc1CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | sEH | 1 |
82,751,762 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)ncc2Cl)n1)c1ccccc1F | sEH | 1 |
169,644,854 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 1 |
83,094,875 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1ccon1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccon2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
126,160,437 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c(C)o1 | BRD4 | 1 |
82,695,905 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cl.NCC(F)(F)C1CC1 | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCC5CCC(C(=O)N[Dy])CC5)nc(NCC(F)(F)C5CC5)n4)c3C2=O)C(=O)N1 | sEH | 1 |
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