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 |
|---|---|---|---|---|---|---|
17,279,520 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)F)cc1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc(OC(F)F)cc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
210,265,398 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3nnc(S)s3)n2)c1 | BRD4 | 0 |
183,999,797 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4ccc(C(=O)N[Dy])c(C(F)(F)F)c4)nc(Nc4ccc5cn[nH]c5c4)n3)c2)CC1 | sEH | 0 |
144,387,536 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(NCC3CSCCN3Cc3ccccc3)n2)c1Cl | sEH | 0 |
278,871,984 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncc(F)cc1[N+](=O)[O-] | Cl.NCC1C=CCC1 | O=C(Cc1ccc(Nc2nc(NCC3C=CCC3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)cc1)N[Dy] | BRD4 | 0 |
140,835,308 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Nc1ccc(OC(F)F)cc1 | COc1nc(Br)ccc1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | sEH | 0 |
177,388,863 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
3,412,250 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc(N)ncn1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2cc(C)ncn2)n1 | sEH | 0 |
180,354,279 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])c1cc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3(Cc4ccccc4)CC3)n2)ccc1Br | BRD4 | 0 |
120,483,134 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2ccc[nH]2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)c1ccco1 | sEH | 0 |
16,766,858 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)cn1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3cnc(C)cn3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | sEH | 0 |
64,351,519 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
39,009,051 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1nc2ccccc2s1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2cc3cccnc3c3ncccc23)n1 | BRD4 | 0 |
7,188,250 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccnc(C(N)=O)c1 | COc1cc(N)cc(OC)c1 | C=CCC(Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2cc(OC)cc(OC)c2)n1)C(=O)N[Dy] | HSA | 0 |
88,084,449 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2ccc(O)cn2)nc(Nc2ncnc3[nH]cnc23)n1 | BRD4 | 0 |
48,966,583 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCCC1CC1 | Cc1cc(Br)c(Nc2nc(NCCC3CC3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
288,373,334 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | NCc1nccs1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCc2nccs2)nc(NCC2CC3(CC3)CO2)n1 | sEH | 0 |
80,966,665 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2nc(C)cc(C)n2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | HSA | 0 |
251,618,271 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1n[nH]c2cc(F)ccc12 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2n[nH]c3cc(F)ccc23)n1)N[Dy] | BRD4 | 0 |
88,956,327 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cl.Cl.NCc1ccc2ccccc2n1 | N#Cc1ccnc(Nc2nc(NCc3ccc4ccccc4n3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
255,975,340 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nc(Cl)cc(Cl)n1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(C[C@@H](Nc1nc(NCCc2nccn2C(F)F)nc(Nc2nc(Cl)cc(Cl)n2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
279,967,647 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
239,266,902 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1noc(C2CCOCC2)n1 | NCCc1nccc(C2CC2)n1 | O=C(CC1(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCc3noc(C4CCOCC4)n3)n2)CCCCC1)N[Dy] | BRD4 | 0 |
42,183,716 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC[C@@H]1COC[C@H]1O | Nc1cnc(Cl)nc1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3cnc(Cl)nc3)n2)c1 | sEH | 0 |
254,801,635 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1cn2nc(Cl)ccc2n1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2cn3nc(Cl)ccc3n2)n1)N[Dy] | HSA | 0 |
62,547,289 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCc1nc(-c2ccsc2)no1 | Cc1nnc(CCCNc2nc(NCc3nc(-c4ccsc4)no3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)s1 | HSA | 0 |
113,510,453 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Cl.Nc1ccc(O)cc1Cl | COC(CNc1nc(Nc2ccc(O)cc2Cl)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1)CC(N)=O | sEH | 0 |
186,114,316 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)ncn1 | HSA | 0 |
275,813,146 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | CC(CN)Cn1cccn1 | COC(=O)c1cc(Nc2nc(NCC(C)Cn3cccn3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)ccc1F | HSA | 0 |
288,643,651 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3cnc(Cl)nc3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c(C)c1Cl | HSA | 0 |
150,107,864 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)nc1C | sEH | 0 |
132,418,153 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCCCN3C(=O)CCC3=O)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1C(C)O | HSA | 0 |
23,929,301 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 0 |
202,752,418 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 0 |
168,554,602 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | COc1cccc(N)c1F | COc1cccc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c1F | HSA | 0 |
95,807,373 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ccc(Br)c(F)n1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | BRD4 | 0 |
66,834,859 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ncc1[N+](=O)[O-] | NCc1cccnc1OC(F)F | Cc1cc(Nc2nc(NCc3cccnc3OC(F)F)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 0 |
233,954,169 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1ccc2[nH]ccc2c1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(N3CCC(C(=O)N[Dy])C3)n2)n1 | BRD4 | 0 |
26,723,122 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CNC(=O)C1 | Cl.NCC(=O)NC1CCC1 | COC(=O)CC(Nc1nc(NCC(=O)NC2CCC2)nc(NCC2CNC(=O)C2)n1)C(=O)N[Dy] | HSA | 0 |
103,959,858 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3(c4ccncc4)CC3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n(C(C)C)n1 | BRD4 | 0 |
4,979,239 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOc1ccc(F)c(F)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | C#CC[C@H](Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCc2nc3c(s2)CCC3)n1)C(=O)N[Dy] | HSA | 0 |
56,553,460 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CC(CCN)S(C)=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCC(C)S(C)=O)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)cc1 | HSA | 0 |
224,727,320 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3ccc(Br)nc3OC)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
239,703,677 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | CC(=O)c1ccc(Nc2nc(NCC(=O)N[Dy])nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)n2)c(F)c1 | sEH | 0 |
2,081,958 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | C#CC[C@@H](Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
38,869,677 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1ccc2c(c1)CCCC2=O | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2ccc3c(c2)CCCC3=O)n1 | BRD4 | 0 |
215,190,217 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | N#Cc1cc(N)ccc1Cl | N#Cc1cc(Nc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
126,308,817 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cncc(F)c2)n1 | BRD4 | 0 |
78,819,866 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Cc1n[nH]c(N)c1C | Cc1cc(Nc2nc(Nc3[nH]nc(C)c3C)nc(NC3(C(=O)N[Dy])CCCCC3)n2)ncn1 | sEH | 0 |
46,182,594 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cnc(Nc2nc(Nc3c(C)cc(Cl)nc3Cl)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)cn1 | BRD4 | 0 |
53,479,151 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CCC(CN)Oc1ccccc1C.Cl | Nc1nnn[nH]1 | CCC(CNc1nc(Nc2nnn[nH]2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1)Oc1ccccc1C | sEH | 0 |
111,211,830 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CCC(C)(O)CCNc1nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | BRD4 | 0 |
269,473,638 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Cn1ccc(N)n1 | Cc1cc(Nc2nc(Nc3ccn(C)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)ncn1 | BRD4 | 0 |
197,667,673 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4ccc(Cl)c(C(=O)N[Dy])c4)n3)c2cc1OC | HSA | 0 |
193,454,977 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCCNC(=O)c3ccno3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)sc1C | HSA | 0 |
212,666,854 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COC1(CNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)CCOC1 | HSA | 0 |
136,884,765 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1cnc(Cl)cn1 | N#Cc1cc(Nc2nc(Nc3cnc(Cl)cn3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)ccc1Cl | BRD4 | 0 |
286,530,659 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | CS(=O)(=O)c1ccc(N)cc1 | C#CCOc1ccc(CNc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)cc1 | sEH | 0 |
150,154,413 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])c1cc(F)c(Nc2nc(Nc3ccc(Cl)nc3)nc(Nc3ccc(F)c(Cl)c3)n2)c(F)c1 | BRD4 | 0 |
186,086,131 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3cc(N4CCCC4)ccn3)n2)n(-c2ccccc2)n1 | HSA | 0 |
6,966,019 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(O)c(N)c1 | CC1CCc2nc(CN)sc2C1 | C=CCC(Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2cc(C)cnc2O)n1)C(=O)N[Dy] | HSA | 0 |
62,415,041 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CS(=O)C1(CN)CCC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2(S(C)=O)CCC2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
187,924,924 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc(F)cc1CO | Cn1nnc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(F)cc3CO)n2)c1C(F)F | HSA | 0 |
165,840,680 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Nc1nccc2cccnc12 | COc1cc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)nc(Nc3nccc4cccnc34)n2)c(Br)cn1 | sEH | 0 |
113,726,198 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1ncc(Cl)nc1Cl | Cc1cnc(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cn1 | sEH | 0 |
21,111,939 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccnc(Cl)c1N | COC(=O)c1occc1N | CCCCC(Nc1nc(Nc2ccoc2C(=O)OC)nc(Nc2c(C)ccnc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
185,900,373 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cn1ccc2cc(Nc3nc(Nc4ccc(C(=O)N[Dy])c(F)c4)nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)ccc21 | BRD4 | 0 |
292,301,446 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NCCS(=O)Cc1ccccc1 | CSCc1nnc(CNc2nc(NCCS(=O)Cc3ccccc3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
22,693,695 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccc(F)c(Cl)c1 | NCc1cnc(-c2ccccc2)s1 | CCOc1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3ccc(F)c(Cl)c3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
234,174,613 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(N3CCC(C(=O)N[Dy])C3)n2)cc1 | HSA | 0 |
283,958,548 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Nc1nc2ccccc2o1 | Cn1nccc1CNc1nc(Nc2nc3ccccc3o2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 0 |
159,478,435 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cccnc1Cl | Cc1ccncc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
41,616,670 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC1(OC)CC(CN)C1 | NCC1CCC(F)(F)CC1 | COC1(OC)CC(CNc2nc(NCC3CCC(F)(F)CC3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)C1 | HSA | 0 |
170,102,656 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cn1cc(-c2ccccc2CN)cn1 | CN1C(=O)Cc2cc(CNc3nc(NCc4ccccc4-c4cnn(C)c4)nc(Nc4cc(Cl)nc(C(=O)N[Dy])c4Cl)n3)ccc21 | HSA | 0 |
295,191,293 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
41,597,418 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1nccnc1N | Cl.NCC(F)(F)C(N)=O | COC(=O)c1nccnc1Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
155,256,227 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
29,398,032 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cc1n[nH]c(N)c1C | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ncccc2F)nc(Nc2[nH]nc(C)c2C)n1 | BRD4 | 0 |
205,943,129 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)ncn1 | sEH | 0 |
113,589,624 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cc1ccc(S(C)(=O)=O)cc1N | COc1cnc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cn1 | BRD4 | 0 |
92,283,422 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCCN3CC4CCC3C4)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
272,995,164 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCCc2ccno2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
177,271,180 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCCN2CC3CCC2C3)nc(Nc2[nH]c(=O)ncc2F)n1 | HSA | 0 |
103,608,580 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | CCSC1CCC1(O)CN | CCOC(=O)c1csc(Nc2nc(NCC3(O)CCC3SCC)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
161,475,022 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | CS(=O)(=O)c1cccc(N)c1 | COc1c(F)cccc1Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | HSA | 0 |
156,081,150 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1cc[nH]n1 | COc1cnc(CNc2nc(Nc3cc[nH]n3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
146,630,548 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCC2CCCN2c2cccnn2)n1 | HSA | 0 |
45,097,922 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | sEH | 0 |
119,508,697 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCCC4CCOC4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)n2n1 | HSA | 0 |
32,068,953 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCCN1CCS(=O)CC1 | Cc1cc(CN)c(C)[nH]1 | COc1cc(Nc2nc(NCCN3CCS(=O)CC3)nc(NCc3cc(C)[nH]c3C)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
80,153,548 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
247,278,821 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2ncc([N+](=O)[O-])cn2)n1)N[Dy] | sEH | 0 |
109,946,488 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1cncnc1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(Nc2cncnc2)nc(Nc2cccnc2[N+](=O)[O-])n1 | HSA | 0 |
133,091,117 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | NCC1(CO)CCOC1 | COC(=O)c1cc(Nc2nc(NCC3(CO)CCOC3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)ccc1F | sEH | 0 |
9,222,959 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cn[nH]c1 | Nc1cncnc1 | C=CC[C@@H](Nc1nc(NCc2cn[nH]c2)nc(Nc2cncnc2)n1)C(=O)N[Dy] | sEH | 0 |
253,053,319 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCCc1ncc(Br)s1 | COc1nc(Br)ccc1Nc1nc(NCCc2ncc(Br)s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 0 |
35,365,875 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCc1ccncc1C(F)(F)F | NCCc1ncc(Br)s1 | COc1ccc(C[C@H](Nc2nc(NCCc3ncc(Br)s3)nc(NCc3ccncc3C(F)(F)F)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
274,155,686 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | N#Cc1c(N)cccc1F | NCC(c1cccc(F)c1)N1CCOCC1 | N#Cc1c(F)cccc1Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 0 |
7,464,112 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cc1 | COC(=O)c1cccc(N)n1 | C=CCC(Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cccc(C(=O)OC)n2)n1)C(=O)N[Dy] | HSA | 0 |
202,955,103 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
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