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 |
|---|---|---|---|---|---|---|
82,421,180 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | NC[C@@H]1CCC(=O)N1 | N#Cc1ccccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCC(=O)N2)n1 | sEH | 1 |
140,649,669 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Nc1nc(=O)[nH]cc1Br | CCOC(=O)c1cncnc1Nc1nc(Nc2nc(=O)[nH]cc2Br)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | BRD4 | 1 |
11,372,918 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cl.NCc1cncc(F)c1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3cncc(F)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
217,172,898 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1ccsc1CN | Cc1cc(Nc2nc(NCc3sccc3C)nc(Nc3cccnc3C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
82,213,604 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCc2cn[nH]c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
82,022,369 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | CS(=O)(=O)c1cccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
76,774,783 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1(Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CCC1 | HSA | 1 |
46,416,193 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cocn4)nc(Nc4c(C(=O)N[Dy])ccc(Br)c4C)n3)ccc2[nH]1 | HSA | 1 |
31,371,493 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1nc(Cl)ccc1N | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(Nc3ccc(Cl)nc3C)n2)cn1 | HSA | 1 |
254,605,201 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1nc2cc(Br)ccn2n1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2nc3cc(Br)ccn3n2)n1)N[Dy] | HSA | 1 |
17,194,263 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.Cl.NCc1ccc2scnc2c1 | CC(C)(C)OCC(Nc1nc(NCc2ccc3scnc3c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
10,009,957 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(C)(CN)C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC(C)(OC)C2CC2)n1)C(=O)N[Dy] | HSA | 1 |
82,003,364 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
86,262,110 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1occc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 1 |
82,684,832 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])C1CCC(CNc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3ccc4nccnc4c3Br)n2)CC1 | sEH | 1 |
82,062,764 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | sEH | 1 |
56,299,047 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1(CO)CCOC1 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC3(CO)CCOC3)nc(Nc3ccc(=O)n(C)c3)n2)cc1 | BRD4 | 1 |
252,721,333 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(Cl)cc4F)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(F)c4)n3)ccc2[nH]1 | HSA | 1 |
82,398,518 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1nc2ccccc2s1 | Cn1ccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3s2)n1 | sEH | 1 |
54,642,714 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CNC(=O)c1ccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1F | BRD4 | 1 |
163,413,341 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2nncs2)n1 | sEH | 1 |
86,913,453 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
82,723,856 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3cnc(Br)cn3)n2)CC1 | sEH | 1 |
270,996,638 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc2[nH]1 | sEH | 1 |
83,235,686 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | CC(CN)c1c(Cl)cccc1Cl | Cc1nccn1-c1ncccc1CNc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
74,740,771 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(NCc3cnc4n3CCOC4)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1C(F)F | HSA | 1 |
241,587,642 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,449,608 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)CCSC2)n1 | sEH | 1 |
182,474,472 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccc(Cl)cc2s1 | Cn1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3nc4ccc(Cl)cc4s3)n2)ccc1=O | BRD4 | 1 |
18,438,880 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccnc(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccnc(Cl)n4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
119,397,647 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cncc(F)c1 | NC(=O)c1cc(CNc2nc(Nc3cncc(F)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccn1 | sEH | 1 |
83,605,076 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C1c2ccccc2C(=O)N1CCCCNc1nc(NCc2cccc(C(F)(F)F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,725,777 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cc1ccsc1CN | C=CCSCCNc1nc(NCc2sccc2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,382,483 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCc3noc(C4CCOCC4)n3)n2)CC1 | sEH | 1 |
81,986,213 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCCC(O)C1CCCC1 | COc1cccc(-c2cc(Nc3nc(NCCC(O)C4CCCC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
58,215,346 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nccc2cccnc12 | Cc1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nccc4cccnc34)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
83,529,566 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3(CO)CCOC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
72,877,465 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5ncccc5c4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,923,542 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCC3CN(S(=O)(=O)CC)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1C | sEH | 1 |
123,518,955 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1ccnc(Cl)c1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,437,298 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | NCC1CC2(CC2)CO1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCC3CC4(CC4)CO3)n2)CC1 | sEH | 1 |
81,732,008 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c(F)c1 | sEH | 1 |
174,080,607 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | BRD4 | 1 |
18,425,043 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(Nc3cccc4ncccc34)nc(NC(CC(C)C)C(=O)N[Dy])n2)C1 | BRD4 | 1 |
84,791,722 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])c1cccc(CNc2nc(Nc3ccsc3)nc(Nc3ccc(F)c(Cl)c3F)n2)c1 | HSA | 1 |
81,114,525 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | NCCC1CCOC1 | O=C(N[Dy])C1(Nc2nc(NCCC3CCOC3)nc(NCc3ccc(-n4cncn4)cc3)n2)CCc2ccccc21 | BRD4 | 1 |
82,621,031 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | NCc1ccsc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3)nc(Nc3ccc(F)cc3F)n2)CC1 | sEH | 1 |
192,626,565 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3O)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)nnc1Cl | BRD4 | 1 |
19,777,627 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(C(=O)NC)c(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
257,979,987 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(F)c(F)cc1Br | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccc1=O | BRD4 | 1 |
216,756,340 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(Nc2nccc(=O)[nH]2)nc(Nc2nc(-c3cccnc3)cs2)n1 | HSA | 1 |
73,901,013 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
41,185,440 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
285,308,268 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1ccc(OC(F)F)cc1 | O=C1CCc2cc(Nc3nc(Nc4ccc(OC(F)F)cc4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,299,187 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1ccc2ncccc2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ccc4ncccc4c3)n2)CC1 | sEH | 1 |
179,330,053 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccnc(Cl)n1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccnc(Cl)n2)n1 | HSA | 1 |
92,866,017 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cc(Br)no1 | COc1ccc(Nc2nc(NCc3cc(Br)no3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
284,824,193 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1nc2cnccc2s1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCC=Cc2cccnc2)nc(NCc2nc3cnccc3s2)n1 | sEH | 1 |
264,214,904 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCC2CC3CC2C2CC32)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)N[Dy] | sEH | 1 |
83,546,285 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC2CCC(C(F)F)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
195,034,603 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Nc1ncnc2[nH]ncc12 | C=CCOCCNc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
82,419,644 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | N#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1 | sEH | 1 |
74,351,355 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1ccc2c(c1)COC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
115,839,318 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | CC1Cc2cc(CN)ccc2O1 | Cc1cc(Nc2nc(NCc3ccc4c(c3)CC(C)O4)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
82,438,766 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(CO)CC3C=CC2C3)n1 | sEH | 1 |
83,839,118 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C1CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(Cl)ncc3Cl)n2)CN1Cc1ccccc1 | sEH | 1 |
101,256,020 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | sEH | 1 |
146,152,467 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1nccc(=O)[nH]1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4nccc(=O)[nH]4)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 1 |
17,220,041 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | Nc1nc2ccc(Cl)cc2s1 | CC(C)(C)OCC(Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | sEH | 1 |
83,504,060 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ccc(F)c(C(F)(F)F)c1 | N#Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
82,199,795 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
47,804,172 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CC1CCc2nc(CN)sc2C1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
268,885,209 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1[nH]c(=O)ncc1F | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2[nH]c(=O)ncc2F)n1)N[Dy] | BRD4 | 1 |
104,188,324 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCc1cc(Br)no1 | Cn1cncc1C(CNc1nc(NCc2cc(Br)no2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)N1CCCC1 | HSA | 1 |
38,627,762 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2cc(Br)ccn2n1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
83,280,338 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ncn1 | sEH | 1 |
289,208,702 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
227,118,572 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCCS(=O)(=O)Nc4ccccc4)nc(NCc4cncc(F)c4)n3)sc2c1 | sEH | 1 |
118,420,733 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCCC2CSC2)nc(NCC2(Cc3ccccc3)CC2)n1 | sEH | 1 |
281,277,235 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | N#Cc1c[nH]nc1N | COC(=O)c1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
225,744,783 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COCOCCCNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | BRD4 | 1 |
213,586,611 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | NCc1ccc(CN2CCCC2=O)cc1 | CC(C)Cn1cnc2c(Nc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 1 |
260,168,823 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1nc2c(s1)CCCCC2 | O=C(C[C@@H](Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc([N+](=O)[O-])c1)N[Dy] | BRD4 | 1 |
18,300,846 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
287,598,622 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2nccc(-c3cccnc3)n2)n1 | HSA | 1 |
82,078,922 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Nc1n[nH]c2cc(Cl)ccc12 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)n(-c2ccccc2)n1 | sEH | 1 |
13,374,465 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ncc(N)cn1 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ncc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
83,801,756 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc(C(F)F)on3)nc(Nc3ccnc(Cl)c3)n2)CC1 | sEH | 1 |
82,890,677 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | COC(=O)c1c[nH]nc1N | CCC1COCCN1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2n[nH]cc2C(=O)OC)n1 | sEH | 1 |
38,639,878 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ncccc12 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3ncccc23)n1 | HSA | 1 |
5,075,075 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccnc(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | C#CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cc(C#N)ccn2)n1)C(=O)N[Dy] | sEH | 1 |
60,179,244 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1ccc(CN)c(C)c1OC | CSc1nnc(CN)s1 | COc1ccc(CNc2nc(NCc3nnc(SC)s3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
82,323,161 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCCNC(=O)c3ccno3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
82,316,306 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | NCC1CCC(F)(F)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CCCS3(=O)=O)nc(NCC3CCC(F)(F)CC3)n2)CC1 | sEH | 1 |
120,600,953 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)cc1CO | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 1 |
287,188,429 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | HSA | 1 |
275,016,892 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(C[C@H](Nc1nc(NCC=Cc2cccnc2)nc(NCc2cn3cc(Br)ccc3n2)n1)c1cccc(Cl)c1Cl)N[Dy] | HSA | 1 |
225,855,344 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)nc(Nc2cccc(F)c2C)n1 | sEH | 1 |
83,702,939 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)C(C)(C)O1 | sEH | 1 |
167,997,487 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | COC(=O)Cc1nc(N)sc1C | COCC1(CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3nc(CC(=O)OC)c(C)s3)n2)CCCCC1 | HSA | 1 |
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