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 |
|---|---|---|---|---|---|---|
88,151,131 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cccnc3F)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
219,387,351 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc([N+](=O)[O-])c(N)n1 | NCc1cn2cc(Cl)ccc2n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
20,535,038 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CCC(C)C(Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1)C(=O)N[Dy] | sEH | 0 |
111,561,843 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3cccnc3-n3ccnc3C)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c(C)s1 | BRD4 | 0 |
120,380,800 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCC(F)(F)C(F)(F)F)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
230,881,816 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.NCC1CNC(=O)C1 | O=C1CC(CNc2nc(Nc3cccnc3[N+](=O)[O-])nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)CN1 | HSA | 0 |
159,683,694 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3CC(=O)N(Cc4ccccc4)C3)n2)c1 | BRD4 | 0 |
70,610,049 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(-c2cnco2)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc(-c4cnco4)cc3)n2)c1 | BRD4 | 0 |
155,988,533 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])nc(Nc3nc(Cl)c(Cl)nc3C(=O)OC)n2)sc1C | sEH | 0 |
143,649,972 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2ccc(O)cn2)n1 | BRD4 | 0 |
285,371,964 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3cnc(Cl)cc3Cl)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)nc2c1CCCC2 | BRD4 | 0 |
228,441,739 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC2(O)CCSC2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 0 |
32,372,183 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NCCN1CCCOCC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCCN2CCCOCC2)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | sEH | 0 |
52,099,609 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1nc2ccccc2o1 | Cc1cc(C)c(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3nc4ccccc4o3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
113,180,603 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc5ncccc5c4)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)cn2)CC1 | sEH | 0 |
274,877,648 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1c(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)oc2ccc(F)cc12 | sEH | 0 |
111,071,435 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2nc(Cl)cc(Cl)n2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
111,908,783 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NC[C@@H]3CCC(=O)N3)nc(N[C@H](C(=O)N[Dy])C3CC3)n1)OC(C)C2 | sEH | 0 |
209,464,923 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | Cn1nnc(N)n1 | COc1ccccc1-c1nnc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nnn(C)n3)n2)s1 | BRD4 | 0 |
234,988,001 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCC1CC2(CC2)CO1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])C1CN(c2nc(NCC3CC4(CC4)CO3)nc(NCC3CC4(CC4)CO3)n2)C1 | sEH | 0 |
59,979,336 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(CN)S(C)=O | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC(C)S(C)=O)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
144,766,761 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3ccc4c(c3)CNCC4)n2)c1Cl | BRD4 | 0 |
139,123,824 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCCC3CSC3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)CC1 | BRD4 | 0 |
111,299,606 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | NCCc1ccncc1F | COC(=O)c1cc(Nc2nc(NCCc3ccncc3F)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)ccc1Cl | sEH | 0 |
74,411,238 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCc3ccc(SC)o3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
186,395,893 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2c(c1)OCO2 | CCC(CNc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1)Oc1ccccc1C | HSA | 0 |
252,530,038 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2cc(Cl)ncn2)n1)N[Dy] | HSA | 0 |
4,228,617 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cn1c(CN)n[nH]c1=O | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2n[nH]c(=O)n2C)nc(Nc2ccc3c(c2)CNCC3)n1 | BRD4 | 0 |
284,115,916 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | HSA | 0 |
271,619,999 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cn1c(N)cc(=O)n(C)c1=O | Cc1cc(C#N)cnc1Nc1nc(Nc2cc(=O)n(C)c(=O)n2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
68,379,363 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1cccs1 | Cl.NCc1nc2cc(F)ccc2o1 | N#Cc1ccc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(NCc3cccs3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
254,150,970 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCC(=O)NS(C)(=O)=O)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)o1 | BRD4 | 0 |
246,814,980 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 0 |
107,171,907 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCCOCC(F)F | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCOCC(F)F)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
149,543,914 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1cnc(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)cn1 | HSA | 0 |
12,080,354 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | Cl.NCC(=O)NC1CCC1 | CCN(CCCNc1nc(NCC(=O)NC2CCC2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
113,900,835 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCCCOc2cccc(F)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
140,003,401 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | HSA | 0 |
60,862,179 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
155,282,726 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | sEH | 0 |
51,644,489 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ncccc1N | Cc1ccc(CN)nc1C.Cl.Cl | Cc1cc(C)c(Nc2nc(NCc3ccc(C)c(C)n3)nc(Nc3cccnc3C)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
92,727,927 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCc1cnns1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3cnns3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
164,706,927 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CC1CCc2nc(CN)sc2C1 | COC(=O)c1nccnc1Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | BRD4 | 0 |
236,436,320 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)Nc1cccc(N)n1 | NCc1cccc(C(F)(F)F)c1 | CC(=O)Nc1cccc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | sEH | 0 |
103,740,895 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cc(CNc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c2ccccc2n1 | HSA | 0 |
229,593,591 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 0 |
213,430,547 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
272,792,199 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cnc(C)cn3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n[nH]1 | BRD4 | 0 |
217,727,039 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CC(O)CCN | CC(O)CCNc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 0 |
50,879,001 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCCC4CCOC4)nc(Nc4ccc(C(=O)N[Dy])cc4C)n3)n2n1 | BRD4 | 0 |
176,062,305 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCc2cnoc2C2CC2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
160,586,743 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCC1CCC2(CCC2)CO1 | Cc1nc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | HSA | 0 |
54,701,526 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | CC(C)(C)c1cc(N)n[nH]1 | COCc1ccccc1CNc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | BRD4 | 0 |
276,791,310 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Nc1nc2nc[nH]c2c(=O)[nH]1 | CC(O)CCNc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
85,185,129 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | COC1(C(F)(F)CNc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)CCOCC1 | BRD4 | 0 |
204,432,780 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2cccc(F)c2C#N)n1 | BRD4 | 0 |
187,170,082 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCC12CC=CC(C1)OC2 | O=C(N[Dy])c1ccc(Nc2nc(NCC34CC=CC(C3)OC4)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)cc1[N+](=O)[O-] | HSA | 0 |
159,180,470 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | CCC1COCCN1CCN.Cl.Cl | CCON(C)C(=O)CNc1nc(NCCN2CCOCC2CC)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
106,945,459 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | NCc1nc(-c2ccsc2)no1 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | HSA | 0 |
24,102,193 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCn1cc2cc(N)ccc2n1 | Nc1cccc(OCc2ccccc2)c1 | CCc1cccc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(Nc3ccc4nn(CC)cc4c3)n2)c1C(=O)N[Dy] | HSA | 0 |
201,992,891 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1ncc(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
53,841,779 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.N=C(N)CCCN | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NC(=N)CCCN)nc(Nc4c(C(=O)N[Dy])ccc(C)c4C)n3)sc2c1 | sEH | 0 |
177,164,846 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c1Cl | sEH | 0 |
227,760,730 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.NCCOC1CCS(=O)(=O)C1 | CC(CNc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)c1c(Cl)cccc1Cl | HSA | 0 |
291,722,872 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Nc1nc2ccccc2o1 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2nc3ccccc3o2)n1 | HSA | 0 |
285,984,683 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCC(=O)N2CCCO2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | sEH | 0 |
115,714,065 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cc1cccc2oc(CCN)nc12.Cl.Cl | COc1cc(Br)ccc1Nc1nc(NCCc2nc3c(C)cccc3o2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
129,715,266 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCCCCC3(C)OCCO3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
70,626,399 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(Cl)cn1 | Cl.Cl.NCc1ccncc1C(F)(F)F | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ccc(Cl)cn3)n2)c1 | BRD4 | 0 |
58,800,325 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc(F)cc1[N+](=O)[O-] | NCc1ccon1 | Cc1ccc(Nc2nc(NCc3ccon3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | HSA | 0 |
110,454,489 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Nc1nnc(S)s1 | Cc1cnc(Cl)cc1Nc1nc(Nc2nnc(S)s2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
135,373,518 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | Br.Br.NCC1CCCN1c1cccnn1 | COc1ccccc1-c1nnc(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
81,179,558 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCC4CC(C(N)=O)=NO4)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)sc2c1 | sEH | 0 |
1,461,071 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)n(-c2ccccc2)n1 | COCCNC(=O)CN.Cl | C#CC[C@@H](Nc1nc(NCC(=O)NCCOC)nc(Nc2cc(C)nn2-c2ccccc2)n1)C(=O)N[Dy] | sEH | 0 |
46,417,810 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)n1 | HSA | 0 |
47,808,802 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2ccc3c(c2)OCCCO3)n1 | HSA | 0 |
247,194,945 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | NCCOc1cccnc1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCOc2cccnc2)nc(Nc2cccc(-n3cncn3)c2)n1)N[Dy] | BRD4 | 0 |
129,771,915 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | Cc1cc(CN)c(C)[nH]1 | CCS(=O)CCNc1nc(NCc2cc(C)[nH]c2C)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
200,067,632 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cn1cncc1C(CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1)N1CCCC1 | sEH | 0 |
105,963,785 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cn1nnc(N)n1 | COc1cnc(Nc2nc(Nc3nnn(C)n3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
233,253,181 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CCOC(=O)c1cnc(N)cn1 | Cl.NCc1nc2ccccc2o1 | CCOC(=O)c1cnc(Nc2nc(NCc3nc4ccccc4o3)nc(N3CCC(C(=O)N[Dy])C3)n2)cn1 | HSA | 0 |
154,647,162 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | BRD4 | 0 |
225,169,688 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2cc(C(F)(F)F)co2)nc(NCC2(N3CCOCC3)CC2)n1 | sEH | 0 |
121,984,568 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCCOc1cccnc1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCOc2cccnc2)nc(Nc2ncc(F)cn2)n1 | sEH | 0 |
237,022,806 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | BRD4 | 0 |
118,053,724 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | Cc1ccc(O)c(CNc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)n1 | HSA | 0 |
269,130,719 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n1 | sEH | 0 |
245,879,911 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(NCC2CCC(C(F)F)CC2)n1)N[Dy] | HSA | 0 |
33,265,022 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCC1OCCc2ccsc21 | Nc1ccc(N2CCOCC2=O)cc1 | COc1cc(Nc2nc(NCC3OCCc4ccsc43)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
34,541,955 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC1SCCS1 | CS(=O)CCCCN | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCCCS(C)=O)nc(NCCC3SCCS3)n2)c1 | BRD4 | 0 |
278,210,794 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc(N)nn1 | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1ccc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)nn1 | HSA | 0 |
248,492,176 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | NCC1CN2CCN1CC2 | CCC1COCCN1CCNc1nc(NCC2CN3CCN2CC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
166,131,716 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1cc(Cl)nnc1Cl | Cn1nnc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)nc(Nc3cc(Cl)nnc3Cl)n2)c1C(F)F | sEH | 0 |
8,481,640 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | Cl.Cl.NCc1ccc2scnc2c1 | C=CCC[C@@H](Nc1nc(NCc2ccc3scnc3c2)nc(Nc2cc(Cl)ccc2F)n1)C(=O)N[Dy] | HSA | 0 |
158,632,150 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)c(C)n1 | HSA | 0 |
180,129,346 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Nc1cnc(Cl)c(Cl)c1 | Cc1cc(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)ccc1O | HSA | 0 |
72,732,950 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 0 |
221,991,108 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cccnc2)nc(Nc2cc3cccnc3c3ncccc23)n1 | BRD4 | 0 |
39,927,105 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | N#Cc1cc(N)ccc1F | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COc1cccc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)c1C(=O)N[Dy] | BRD4 | 0 |
130,311,723 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
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