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 |
|---|---|---|---|---|---|---|
61,408,977 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.NCC1CC2CC1C1CC21 | Cc1ccc(O)c(CNc2nc(NCC3CC4CC3C3CC43)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)n1 | BRD4 | 0 |
115,606,088 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1ccnc(Cl)c1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccnc(Cl)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)C1 | sEH | 0 |
277,068,588 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | NCCN1CCCOCC1 | Cc1cc(C)c(CNc2nc(NCCN3CCCOCC3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c(=O)[nH]1 | BRD4 | 0 |
263,980,698 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1c(CNc2nc(NCC3CCN(C(N)=O)C3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)oc2ccc(F)cc12 | BRD4 | 0 |
293,538,416 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3CCNC(=O)C3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)sc1Br | sEH | 0 |
194,513,902 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCCC3CC3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)c(Br)n1 | HSA | 0 |
210,436,867 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CNC(=O)COCCNc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | HSA | 0 |
195,627,444 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)cn1 | BRD4 | 0 |
27,827,218 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCCCF | Cc1cc(N)ccn1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCCCF)nc(Nc3ccnc(C)c3)n2)c1 | HSA | 0 |
139,767,987 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cc1ccc(S(C)(=O)=O)cc1N | CSC1(CNc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
290,905,189 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Nc1ccncc1[N+](=O)[O-] | C=CCNC(=O)CNc1nc(Nc2ccncc2[N+](=O)[O-])nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
174,671,823 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCc3cnc(F)cc3C)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
158,007,692 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.NCCS(=O)(=O)Nc1ccccc1 | CC(C)(C)c1nnc(CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)s1 | sEH | 0 |
78,911,676 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])C1(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3ccccc3-c3nnn[nH]3)n2)CCCCC1 | BRD4 | 0 |
271,796,786 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Cl.Cl.NCCNC(=O)c1cnccn1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCNC(=O)c2cnccn2)nc(NCc2nccc3[nH]ccc23)n1)N[Dy] | sEH | 0 |
251,547,648 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3ccc4ncccc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c(C)[nH]1 | BRD4 | 0 |
260,541,427 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c1 | HSA | 0 |
197,986,227 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Nc1cc[nH]c(=O)n1 | O=C1CC[C@@H](CNc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3cc[nH]c(=O)n3)n2)N1 | BRD4 | 0 |
196,735,147 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCCc2ccno2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1)C1CCOCC1 | HSA | 0 |
110,011,578 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ncccc3CO)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
278,129,938 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CS(=O)CC(O)CN.Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC(O)CS(C)=O)nc(Nc4ccc(CC(=O)N[Dy])cc4)n3)sc2c1 | HSA | 0 |
162,024,343 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1cc(Cl)ccc1F | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2cc(Cl)ccc2F)n1 | HSA | 0 |
167,746,704 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ncc(F)cn3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1C | BRD4 | 0 |
269,998,550 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2ccc(Cl)nc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)c1ccsc1 | sEH | 0 |
185,797,012 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CC3)nc(NCc3nc4c(F)c(F)ccc4[nH]3)n2)cc1F | HSA | 0 |
209,272,831 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cc1nc(CN)oc1C.Cl.Cl | CCC(CC)(CNc1nc(NCc2nc(C)c(C)o2)nc(Nc2cccc(C(=O)N[Dy])c2)n1)OC | HSA | 0 |
190,064,925 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | BRD4 | 0 |
70,231,896 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccncc1C(F)(F)F | Cl.NCC1CC12CCOCC2 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccncc3C(F)(F)F)nc(NCC3CC34CCOCC4)n2)c1 | BRD4 | 0 |
70,350,333 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1)C1CCOCC1 | BRD4 | 0 |
130,846,163 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1ccc(N)cc1O | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)OC)c(O)c2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
216,044,545 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | CN1CC(CCN)CC1=O | CSc1ccc(CNc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)o1 | HSA | 0 |
15,251,659 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | C#CCOc1cccc(CN)c1.Cl | COC(=O)c1cnccc1N | C#CCOc1cccc(CNc2nc(Nc3ccncc3C(=O)OC)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
26,505,125 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cc(F)c1 | Cc1[nH][nH]c(=O)c1CCN | COC(=O)CC(Nc1nc(NCCc2c(C)[nH][nH]c2=O)nc(Nc2cc(C)cc(F)c2)n1)C(=O)N[Dy] | sEH | 0 |
2,921,681 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCCC1 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | C#CC[C@@](C)(Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(NCC2(O)CCCC2)n1)C(=O)N[Dy] | sEH | 0 |
178,291,704 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1ccnc(-c2ccccc2)c1 | N#Cc1cc(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
20,640,532 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC1(C)CC(CCN)C(=O)N1.Cl | CCC(C)C(Nc1nc(NCCC2CC(C)(C)NC2=O)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
223,556,372 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC2(OC)CCC2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | sEH | 0 |
212,390,288 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c(Br)cn1 | sEH | 0 |
261,793,633 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCCC1SCCS1 | CSc1ccc(CNc2nc(NCCC3SCCS3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)cc1C#N | HSA | 0 |
288,345,273 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1nccnc1N | Cc1nccnc1Nc1nc(NC2=NC(=O)CS2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
224,747,300 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC(O)CS(C)=O)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)ccc1=O | sEH | 0 |
41,398,336 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | C#CCOc1cccc(CN)c1.Cl | COC(=O)c1cnccc1N | C#CCOc1cccc(CNc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(Nc3ccncc3C(=O)OC)n2)c1 | HSA | 0 |
48,699,630 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC(O)C1CCCC1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1cc(Br)c(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
166,839,392 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CN1CCN(C(=O)CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)CC1 | sEH | 0 |
258,260,035 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1nc[nH]n1 | CC(CNc1nc(Nc2nc[nH]n2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
214,938,802 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cl.Cl.NCC(O)c1ccncc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCC(O)c4ccncc4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
157,055,055 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | CC1CCc2nc(CN)sc2C1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
109,087,769 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Nc1c(F)cccc1F | CN1C(=O)Cc2cc(CNc3nc(Nc4c(F)cccc4F)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
9,180,427 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cl.Cl.NCc1ccc2scnc2c1 | C=CC[C@@H](Nc1nc(NCc2ccc3scnc3c2)nc(NCC2CCN(C(N)=O)C2)n1)C(=O)N[Dy] | HSA | 0 |
59,483,666 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1 | sEH | 0 |
132,017,194 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Cl.NCCC(=O)NCc1ccccc1 | COC(=O)c1cnccc1Nc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
206,502,538 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1ccc2c(c1)COC2=O | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCC4CCCC4(F)F)nc(Nc4ccc5c(c4)COC5=O)n3)ccc2c1 | HSA | 0 |
179,020,669 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1ccncn1 | Cc1cc(C)c(Nc2nc(Nc3ccncn3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 0 |
69,825,006 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCN(CCCN)S(C)(=O)=O | Cl.NCC1CC2CC1C1CC21 | CCN(CCCNc1nc(NCC2CC3CC2C2CC32)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1)S(C)(=O)=O | BRD4 | 0 |
193,715,912 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | sEH | 0 |
36,754,232 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1ccc([N+](=O)[O-])cn1 | COc1ccc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
252,478,325 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CCOC1 | sEH | 0 |
178,106,151 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
251,362,253 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCc2ccncc2F)nc(NCCS(=O)(=O)Nc2ccccc2)n1)N[Dy] | sEH | 0 |
224,386,246 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1cn[nH]c1 | O=C(N[Dy])c1sc(Nc2nc(Nc3cn[nH]c3)nc(Nc3nc(Cl)ccc3Cl)n2)nc1C(F)(F)F | HSA | 0 |
11,738,090 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(-c2ccccc2)[nH]n1 | Cc1nnsc1CN | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3snnc3C)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
23,867,581 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | COC1CCC(CCN)CC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCC2CCC(OC)CC2)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1 | HSA | 0 |
92,930,478 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | COc1ccc(CN)cc1C#N.Cl | COc1ccc(CNc2nc(NCc3oc4ccc(F)cc4c3C)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
122,354,901 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | N#Cc1ccc(N)cc1 | Cc1cc(C#N)c(Nc2nc(Nc3ccc(C#N)cc3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
95,132,237 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(F)cc2C)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 0 |
160,667,040 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCc2nc3cnccc3s2)nc(Nc2ccc(-c3cnco3)cc2)n1 | BRD4 | 0 |
178,023,228 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | NCc1cccnc1OC(F)F | Cc1ncc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
33,173,319 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
182,312,949 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cl.NCCC1CC2(CCC2)CO1 | Cc1cc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)n(-c2ccccc2)n1 | BRD4 | 0 |
27,390,694 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CSSCCN.Cl | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCSSC)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1 | HSA | 0 |
272,360,764 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1n[nH]c2ncccc12 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ncncc2Br)nc(Nc2n[nH]c3ncccc23)n1)N[Dy] | HSA | 0 |
149,107,234 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
76,920,716 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCC1(O)CCSC1 | O=C(N[Dy])C1(Nc2nc(NCc3cnc4n3CCOC4)nc(NCC3(O)CCSC3)n2)CCC1 | sEH | 0 |
51,183,206 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cc1ccsc1CN | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2sccc2C)nc(Nc2nccc3cccnc23)n1 | sEH | 0 |
103,489,525 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ncncc4Br)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)nc12 | HSA | 0 |
127,876,161 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCC1CSCCN1Cc1ccccc1 | Cc1cccnc1NC(=O)CCNc1nc(NCC2CSCCN2Cc2ccccc2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
255,979,975 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nc(Cl)ncc1Cl | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3nc(Cl)ncc3Cl)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 0 |
109,151,318 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COC(CNc1nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
73,793,742 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(NCc2c[nH]c3ccccc23)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
254,947,118 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | C=C1CCC(CN)CC1.Cl | Cn1ccc(S(=O)(=O)NCCN)c1 | C=C1CCC(CNc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1 | sEH | 0 |
12,401,114 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | Nc1cc(Cl)ccn1 | Cc1ccncc1Nc1nc(Nc2cc(Cl)ccn2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
241,254,287 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Nc1cc(C(F)(F)F)cnc1Cl | O=C(COC[C@H]1CCCN1c1nc(NCCn2cccnc2=O)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1)N[Dy] | sEH | 0 |
89,933,387 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | NCc1ccsc1Br | O=C1NC(=O)[C@H](CCCNc2nc(NCc3ccsc3Br)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)N1 | sEH | 0 |
132,356,267 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC(=O)NC3(C#N)CC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 0 |
73,710,755 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Cl.NCC1CCCC1 | N#Cc1cccnc1Nc1nc(NCC2CCCC2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
143,828,119 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | CC(=O)SCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
145,677,323 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(NCCNc1nc(NCc2ccc3ccccc3n2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1)c1cccnc1 | sEH | 0 |
221,472,219 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COC(CN)C1CCCOC1 | COC(CNc1nc(NCC2CCCC2NS(C)(=O)=O)nc(Nc2cnccc2C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 0 |
162,031,663 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | COc1ccc(N)cn1 | COc1ccc(Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
148,394,507 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(F)c(OC)c(F)c2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
36,603,436 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCC(=O)NCc1ccncc1 | COc1ccc(Nc2nc(NCC(=O)NCc3ccncc3)nc(NCc3ccnc(C(N)=O)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
72,645,633 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2cc3cccnc3c3ncccc23)n1 | BRD4 | 0 |
221,852,556 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | COCC1(CN)CCCCC1 | COCC1(CNc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3cnccc3C(=O)N[Dy])n2)CCCCC1 | BRD4 | 0 |
202,488,560 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(Nc2ccc(O)cn2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
28,636,735 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)c1 | HSA | 0 |
255,579,714 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
158,551,855 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | HSA | 0 |
23,982,990 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | C=CCOCCN | Cc1ccc(N)c(CO)c1 | C=CCOCCNc1nc(Nc2ccc(C)cc2CO)nc(Nc2cccc(CC)c2C(=O)N[Dy])n1 | BRD4 | 0 |
245,711,491 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | NCc1ccsc1Br | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC=C(Cl)Cl)nc(NCc2ccsc2Br)n1)N[Dy] | HSA | 0 |
278,178,248 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)ccc1F | NCc1sncc1Br | Cc1cc(Nc2nc(NCc3sncc3Br)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)ccc1F | sEH | 0 |
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