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 |
|---|---|---|---|---|---|---|
159,174,223 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCc1cc(N)n[nH]1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2cc(CC)[nH]n2)n1 | HSA | 1 |
151,942,484 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | sEH | 1 |
83,221,373 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cc1cnc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
75,077,810 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(Nc3cccc4cnccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1OC | sEH | 1 |
26,999,094 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1nc2ccccc2[nH]1 | COC(=O)CC(Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nc3ccccc3[nH]2)n1)C(=O)N[Dy] | BRD4 | 1 |
148,609,797 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CN(C)c1ncccc1CN.Cl.Cl | Cc1nnc(CCCNc2nc(NCc3cccnc3N(C)C)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
18,308,876 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC(C)CC(Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | sEH | 1 |
81,750,905 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(C)CCS(C)(=O)=O)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
209,710,051 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4cn(C)c(=O)[nH]c4=O)nc(Nc4cccc(C(=O)N[Dy])c4)n3)n2n1 | HSA | 1 |
82,481,258 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])C1CCC(CNc2nc(NCCCc3cc(=O)[nH][nH]3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)CC1 | sEH | 1 |
235,981,753 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCc3cnc4n3CCOC4)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)C1 | HSA | 1 |
18,952,911 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(Cl)ccc1N | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3ccc(Cl)nc3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | BRD4 | 1 |
29,061,925 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 1 |
66,027,935 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1cnoc1C1CC1 | NCc1cccs1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cccs3)nc(NCc3cnoc3C3CC3)n2)cc1 | sEH | 1 |
82,735,139 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(C(F)F)on3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)CC1 | sEH | 1 |
82,629,197 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)CC1 | sEH | 1 |
119,003,325 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCC1CC2(CC2)CO1 | COc1ccc(CNc2nc(NCC3CC4(CC4)CO3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
83,737,508 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3cc(Cl)ccn3)n2)CC1 | sEH | 1 |
82,535,660 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3cccnc3OC(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
191,844,601 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1nc2cccc(Br)n2n1 | CCC(CNc1nc(Nc2nc3cccc(Br)n3n2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)Oc1ccccc1C | HSA | 1 |
188,415,860 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3cncc(F)c3)n2)cc1 | sEH | 1 |
219,761,677 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
4,817,806 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.N=C(N)CCCN | Nc1nc2ccc(Cl)cc2o1 | C#CC[C@H](Nc1nc(NC(=N)CCCN)nc(Nc2nc3ccc(Cl)cc3o2)n1)C(=O)N[Dy] | HSA | 1 |
117,004,713 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cc1sc(CN)nc1C(C)C | Cc1ncccc1Nc1nc(NCc2nc(C(C)C)c(C)s2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
17,849,097 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cl.NCC1Cc2ccccc2NC1=O | Cc1cn(-c2cc(Nc3nc(NCC4Cc5ccccc5NC4=O)nc(NC(CC(C)C)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 1 |
128,645,023 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cl.NCc1cncc(F)c1 | CCC(CC)(CNc1nc(NCc2cncc(F)c2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)OC | HSA | 1 |
184,451,742 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cn1cc(N)ccc1=O | Cc1c(Br)cncc1CNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
82,154,732 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1cc(F)c(F)c(F)c1 | Cc1nnc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)c(F)c3)n2)s1 | sEH | 1 |
19,128,663 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | NCCC(=O)NCc1ccncc1 | CC(OC(C)(C)C)C(Nc1nc(NCCC(=O)NCc2ccncc2)nc(NCCN2CCCS2(=O)=O)n1)C(=O)N[Dy] | BRD4 | 1 |
200,331,903 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C1CCCc2cc(Nc3nc(NCC4(c5ccc6c(c5)OCO6)CCCCC4)nc(Nc4ccc(Cl)nc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,525,361 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)n2)CC1 | sEH | 1 |
7,720,031 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC[C@@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC(CC)Oc2ccccc2C)n1)C(=O)N[Dy] | sEH | 1 |
116,678,853 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CNC(=O)COCCN.Cl | CCOC(=O)c1ncccc1Nc1nc(NCCOCC(=O)NC)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
236,654,823 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1cc(C#N)c(F)cc1N | CC(=O)SCCN.Cl | COc1cc(C#N)c(F)cc1Nc1nc(NCCSC(C)=O)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
44,455,484 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | N#Cc1nc[nH]c1N | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2[nH]cnc2C#N)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | sEH | 1 |
182,450,975 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
82,355,618 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | sEH | 1 |
94,908,274 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | COC(=O)c1c[nH]nc1N | CCS(=O)CCNc1nc(Nc2n[nH]cc2C(=O)OC)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 1 |
83,118,872 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCc3ccc(SC)c(C#N)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cs1 | sEH | 1 |
243,514,955 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCC4CCC5(CCC5)CO4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)ccc21 | sEH | 1 |
235,604,146 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cc(-c5cccc(OC)c5)no4)nc(N4Cc5ccccc5C4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
184,630,949 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCc3cncc(F)c3)n2)cc1Cl | sEH | 1 |
143,833,923 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nccc(=O)[nH]1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3nccc(=O)[nH]3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)cc1 | BRD4 | 1 |
117,252,733 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)o1 | HSA | 1 |
88,386,519 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.Cn1cc(N)ccc1=O | CN1CC(CCNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
96,440,962 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCN(c5ccc(Br)cc5)C4)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,250,819 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1ccc2cc(Br)ccc2c1 | O=C(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3cc(Br)ccc3c2)n1)NC1CCC1 | sEH | 1 |
82,843,652 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC1(C)CC(CN)C(C)(C)O1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCC4CC(C)(C)OC4(C)C)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)[C@H](O)C2)[nH]1 | sEH | 1 |
198,209,056 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccncc3[N+](=O)[O-])nc(Nc3cc4cccnc4c4ncccc34)n2)ccc1Cl | HSA | 1 |
275,383,116 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1c(F)cccc1F | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4c(F)cccc4F)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)cn2)CC1 | BRD4 | 1 |
83,630,204 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
267,426,965 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
82,327,304 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Nc1ccc2nccnc2c1Br | O=C(N[Dy])C1CCC(CNc2nc(NCCOCC(F)F)nc(Nc3ccc4nccnc4c3Br)n2)CC1 | sEH | 1 |
97,489,785 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.Cl.NCC(O)c1ccncc1 | Cn1cc(Nc2nc(NCC(O)c3ccncc3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
25,523,212 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Cl.NCc1cncc(F)c1 | CN(c1nc(NCc2cncc(F)c2)nc(NCC2CCN(CC(F)F)CC2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 1 |
82,186,664 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCc2nc3c(s2)COCC3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
67,844,698 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
1,994,806 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | Nc1cncc(F)c1 | C#CC[C@@H](Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
191,112,614 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | Cc1sc(CCNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)nc1-c1ccccc1 | sEH | 1 |
81,864,590 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cl.NCC1CCCC1 | CN1CCN(Cc2ccc(Nc3nc(NCC4CCCC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc2C(F)(F)F)CC1 | sEH | 1 |
82,176,044 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCNC(=O)C3)n2)n1 | sEH | 1 |
7,046,119 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | NCC1CN2CCN1CC2 | C=CCC(Nc1nc(NCc2cncc(F)c2)nc(NCC2CN3CCN2CC3)n1)C(=O)N[Dy] | HSA | 1 |
214,048,235 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 1 |
18,685,119 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | Cc1cnc(CN)o1.Cl | CNC(=O)COCCNc1nc(NCc2ncc(C)o2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
82,528,856 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | CC1(CN)CCC2(CC1)OCCO2 | CC1(CNc2nc(NCc3ccccn3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCC2(CC1)OCCO2 | sEH | 1 |
82,840,475 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | sEH | 1 |
151,964,802 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC1CS(=O)(=O)c2ccccc21 | Cn1cc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
51,018,250 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
181,928,911 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2nccnc2Br)n1 | HSA | 1 |
206,910,430 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4ccc5cc(C(=O)N[Dy])ccc5c4)nc(Nc4cccc5ocnc45)n3)ccc2N1 | HSA | 1 |
272,814,378 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1nccnc1Cl | Cc1nnc(CCCNc2nc(Nc3nccnc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | BRD4 | 1 |
82,002,416 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.NCCn1cnc2sccc2c1=O | COc1cncc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
20,514,361 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(F)c(Cl)c2)n1)C(=O)N[Dy] | HSA | 1 |
16,498,593 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1ccnc(-c2ccccc2)c1 | CN1CCN(Cc2ccc(Nc3nc(Nc4ccnc(-c5ccccc5)c4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | BRD4 | 1 |
162,494,874 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1nnn[nH]1 | CNC(=O)COCCNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2nnn[nH]2)n1 | BRD4 | 1 |
74,295,666 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CC(=O)SCCN.Cl | COC(CNc1nc(NCCSC(C)=O)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)CC(N)=O | BRD4 | 1 |
228,982,816 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nc[nH]n1 | COC(=O)c1cncc(Nc2nc(Nc3nc[nH]n3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,972,922 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cl.NCc1cc(F)c(Cl)cc1F | COC(=O)c1cc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1C | sEH | 1 |
226,904,047 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1 | HSA | 1 |
81,849,266 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cccnc3N(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(C)o1 | sEH | 1 |
185,103,742 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)sc1Br | HSA | 1 |
31,406,438 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)cn1 | sEH | 1 |
82,683,620 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(-n4cncn4)c3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
86,088,963 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
251,068,007 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | NCC1(C2CC2)CCCO1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cc(Br)cc3cccnc23)nc(NCC2(C3CC3)CCCO2)n1)N[Dy] | sEH | 1 |
266,339,744 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | NCC1CCC(C(F)F)CC1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cnsc2)nc(NCC2CCC(C(F)F)CC2)n1)N[Dy] | sEH | 1 |
81,945,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | CC1CCCC(CN)O1 | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC(C)O2)n1 | sEH | 1 |
89,241,771 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cccnc3F)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
164,505,393 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(Nc3noc4ccc(F)cc34)n2)ccc1=O | BRD4 | 1 |
29,228,315 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1cnc(N2CCOCC2)c(F)c1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
104,027,982 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cnc(-c2ccccc2)s1 | Cn1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
74,435,433 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1cc(CNc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 1 |
74,217,939 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COC1(CN)CCOC1.Cl | CCSCCNc1nc(NCC2(OC)CCOC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,524,424 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccc(N2CCCC2=O)cc1 | O=C1CCCN1c1ccc(Nc2nc(NCC(O)COc3ccccc3Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
229,117,173 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CC(C)(C#N)c1ccc(N)cc1 | Cc1c(Br)cncc1CNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
38,896,091 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cn1c(=O)cc(N)[nH]c1=O | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(Nc2cc(=O)n(C)c(=O)[nH]2)n1 | sEH | 1 |
18,188,897 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(=O)N4CCN(c5ccccn5)CC4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
61,348,397 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@H]4CC(=O)N(C)[C@@H]4c4cnn(C)c4C)nc(N[C@H](CC(=O)N[Dy])c4ccccc4C)n3)ccc2[nH]1 | sEH | 1 |
121,163,924 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
98,556,383 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1CN1CCOCC1 | sEH | 1 |
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