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 |
|---|---|---|---|---|---|---|
120,676,379 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(Nc2c3ccccc3nc3ccccc23)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
71,939,845 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
153,311,538 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)n1 | BRD4 | 0 |
73,582,737 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.NCC1C=CCC1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCCC2CC3(CCC3)CO2)nc(NCC2C=CCC2)n1 | BRD4 | 0 |
226,676,052 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCC(C)O)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 0 |
97,542,786 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC=C(Cl)Cl)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | BRD4 | 0 |
119,694,231 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2ccc3[nH]ncc3c2)n1 | BRD4 | 0 |
135,615,652 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCc3nnc4n3CCOCC4)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
1,140,952 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1ccc2c(c1)CCCC2=O | C#CC[C@@H](Nc1nc(NC[C@H]2C[C@H](c3nnc(C(C)C)[nH]3)C[C@H]2O)nc(Nc2ccc3c(c2)CCCC3=O)n1)C(=O)N[Dy] | HSA | 0 |
225,951,941 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Nc1cc(-c2cccc(Br)c2)no1 | Cc1nc(CNc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)ccc1C(C)O | sEH | 0 |
25,519,618 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cl.NCC1(c2ccncc2)CC1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCC2(c3ccncc3)CC2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
108,134,992 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1cccc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | HSA | 0 |
56,483,343 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)N2CCOCC2)cc1OC | BRD4 | 0 |
110,718,011 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | Nc1cc(-c2ccccc2)[nH]n1 | Cn1cc(CNc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cn1 | sEH | 0 |
110,176,778 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | CN1C(=O)Cc2cc(CNc3nc(NCc4ccc(O)c5ncccc45)nc(N[C@@H]4CC[C@H](C(=O)N[Dy])C4)n3)ccc21 | sEH | 0 |
106,806,690 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | NCc1cnc(N2CCOCC2)c(F)c1 | CC(C)CC(C)(CNc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 0 |
120,977,400 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC(C)OC(C)(C)C)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
259,173,477 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc2ncccc2c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc3ncccc3c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 0 |
147,012,173 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Nc1nc[nH]n1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2nc[nH]n2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | sEH | 0 |
57,398,814 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1(OCCO)CCC1 | NCCC(=O)NCc1ccncc1 | Cc1ccc(C[C@H](Nc2nc(NCCC(=O)NCc3ccncc3)nc(NCC3(OCCO)CCC3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
285,906,157 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCC2(c3ccncc3)CC2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
144,505,226 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3cccc(F)c3C#N)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)sc1C | sEH | 0 |
141,787,615 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1cn[nH]c1 | CN1CCN(c2ccc(Nc3nc(Nc4cn[nH]c4)nc(Nc4c(C(=O)N[Dy])cnn4CCO)n3)cc2F)CC1 | HSA | 0 |
190,794,728 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | COC1CCC(CCN)CC1 | CCn1cc2cc(Nc3nc(NCCC4CCC(OC)CC4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)ccc2n1 | sEH | 0 |
162,312,670 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cl.Cl.NCCn1cccnc1=O | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCCn2cccnc2=O)nc(Nc2ncccc2F)n1 | HSA | 0 |
60,246,041 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CSc1ccc(CN)cc1C#N.Cl | N#Cc1ccccc1N | CSc1ccc(CNc2nc(Nc3ccccc3C#N)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
163,850,674 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | NCc1noc2c1COCC2 | Cc1nc(CNc2nc(NCc3noc4c3COCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)oc1C | HSA | 0 |
200,751,134 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | NCCC(=O)NCc1ccncc1 | COc1ccnc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1 | sEH | 0 |
133,980,033 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Cl.NCC1Cc2ccccc2NC1=O | O=Cc1cccnc1Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | BRD4 | 0 |
257,359,574 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cc(F)c(Cl)cc1N | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2nccc3[nH]ccc23)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 0 |
181,154,478 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | NCC1CCC(F)(F)CC1 | COc1ncc(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
277,968,462 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN1CCN(CCN)CC1 | Cl.NC[C@@H]1CCCO1 | CN1CCN(CCNc2nc(NC[C@@H]3CCCO3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)CC1 | BRD4 | 0 |
94,046,617 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1nc2ccccc2[nH]1 | Cc1cc(F)ncc1CNc1nc(Nc2nc3ccccc3[nH]2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | HSA | 0 |
66,259,100 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(Br)c(F)n1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3ccc(Br)c(F)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)[nH]c1=O | sEH | 0 |
173,169,681 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cn1ccnc1N | Cn1ccnc1Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
64,398,031 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOCCCN | Cc1c(N)cccc1Br | CCOCCCNc1nc(Nc2cccc(Br)c2C)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
260,698,332 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CS(=O)CCCCN | Nc1nc(Cl)c(C=O)c(Cl)n1 | CS(=O)CCCCNc1nc(Nc2nc(Cl)c(C=O)c(Cl)n2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 0 |
41,454,346 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC1(CN)CCC1 | COC1(CNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
78,474,530 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)CC(C)O1 | sEH | 0 |
27,513,374 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cccc(-c2cc(N)on2)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(-c4cccc(OC)c4)no3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)c1 | sEH | 0 |
172,821,846 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
167,728,768 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3nc(Cl)cc(Cl)n3)n2)c1 | HSA | 0 |
154,783,147 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC1=CCN(CCNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
85,680,320 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)cc(Cl)n1 | sEH | 0 |
76,745,989 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCCc3nccn3C(F)F)nc(NC3(C(=O)N[Dy])CCC3)n2)oc1C | HSA | 0 |
32,350,279 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NCC1CCN(c2ccncc2)CC1 | Nc1n[nH]c2c(F)c(F)ccc12 | COc1cc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
166,028,693 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)c1 | sEH | 0 |
9,221,104 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Nc1nc(=O)[nH]cc1Br | C=CC[C@@H](Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2nc(=O)[nH]cc2Br)n1)C(=O)N[Dy] | HSA | 0 |
194,072,919 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCCN(C)C3CCOCC3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)c(C)o1 | BRD4 | 0 |
82,875,058 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCC34CCC(C)(CO3)C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | HSA | 0 |
73,205,452 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | NC/C=C/Br | COC(CNc1nc(NC/C=C/Br)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)C1CCOC1 | HSA | 0 |
199,812,938 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | CN(C)C(CN)c1ccco1 | Cc1ncc(Nc2nc(NCC(c3ccco3)N(C)C)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
41,086,939 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCC(F)(F)C(F)(F)F | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(NCC(F)(F)C(F)(F)F)n1 | HSA | 0 |
236,039,763 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccccc3C#N)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c(C)o1 | BRD4 | 0 |
121,890,198 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
148,059,827 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2cc[nH]c(=O)n2)n1 | sEH | 0 |
256,730,839 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | N#Cc1cc(N)ccc1F | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(Nc2ccc(F)c(C#N)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)N1CCCC1 | HSA | 0 |
13,681,117 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | Cl.NCCN1CCCS1(=O)=O | CC(C)(C)OC(=O)CCC(Nc1nc(NCCN2CCCS2(=O)=O)nc(NCCN2CCCS2(=O)=O)n1)C(=O)N[Dy] | HSA | 0 |
6,809,483 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)nc1 | Cc1nc(CN)oc1C.Cl.Cl | C=CCC(Nc1nc(NCc2nc(C)c(C)o2)nc(Nc2ccc(OC)cn2)n1)C(=O)N[Dy] | sEH | 0 |
251,844,108 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1ccc2nccnc2c1Br | COC(=O)c1cc(Nc2nc(Nc3ccc4nccnc4c3Br)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)ccc1C | BRD4 | 0 |
231,914,964 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1 | BRD4 | 0 |
60,413,892 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cc2n(n1)CCCO2 | CN(C)C(=O)C1CCC(CN)O1.Cl | Cc1cccc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(NCC3CCC(C(=O)N(C)C)O3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
61,214,742 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cc1nc(CCN)sc1C | COC(C)(CCNc1nc(NCCc2nc(C)c(C)s2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1)OC | BRD4 | 0 |
36,423,806 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1ccsc1N | COc1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3sccc3C#N)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
29,548,478 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CCSCCNc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | sEH | 0 |
288,874,910 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CNC(=O)C(O)CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
163,706,656 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cnc(OC)cn2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | HSA | 0 |
191,847,723 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Nc1cccnc1F | CCN(CCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2cccnc2F)n1)S(C)(=O)=O | BRD4 | 0 |
20,658,661 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(-c2ccccc2)s1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | CCC(C)C(Nc1nc(NCC(c2ccc(OC)c(OC)c2)N2CCOCC2)nc(Nc2ncc(-c3ccccc3)s2)n1)C(=O)N[Dy] | HSA | 0 |
8,743,615 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | C=CC[C@@H](Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)n1)C(=O)N[Dy] | HSA | 0 |
144,087,363 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cl.Cl.NCc1ccc2ccccc2n1 | COc1cccc(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c1F | BRD4 | 0 |
44,210,471 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@@H]1CCCO1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NC[C@@H]3CCCO3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1OC | sEH | 0 |
16,567,940 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccc(N)cc1 | Cl.Cl.NCc1nccc2[nH]ccc12 | COCc1ccc(Nc2nc(NCc3nccc4[nH]ccc34)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1 | sEH | 0 |
102,202,037 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 0 |
96,380,676 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1ncccc1F | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cnsc2)nc(Nc2ncccc2F)n1 | BRD4 | 0 |
90,926,331 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2cn[nH]c2)nc(NCc2nnc3ncccn23)n1 | BRD4 | 0 |
212,894,574 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | NC[C@]1(CO)COC[C@H]2CCCN21 | Cc1nccnc1Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
140,825,530 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4cnccc4OC)nc(Nc4c(C(=O)N[Dy])cnn4-c4ccc(F)cc4)n3)n2n1 | HSA | 0 |
110,804,273 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCCCCN3CCCC3)nc(NCc3cnn(Cc4ccccc4)c3)n2)C1 | sEH | 0 |
101,242,236 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2ccsc2)n1 | BRD4 | 0 |
292,059,759 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | Nc1ccc2nccnc2c1Br | CC12CCC(CNc3nc(Nc4ccc5nccnc5c4Br)nc(N4C[C@@H](O)C[C@@H]4C(=O)N[Dy])n3)(C1)OC2 | BRD4 | 0 |
67,470,825 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccncc1Cl | Nc1ccc(F)c(Cl)c1 | N#Cc1ccc(C[C@H](Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccncc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
277,355,466 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | CC(O)CCN | CC(O)CCNc1nc(NCCn2cnnn2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
31,989,233 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1ccc(N)nn1 | Nc1cc(C2CC2)[nH]n1 | COc1cc(Nc2nc(Nc3ccc(C)nn3)nc(Nc3cc(C4CC4)[nH]n3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
272,204,811 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | BRD4 | 0 |
60,975,357 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ncc(Cl)cc1Cl | Nc1nc(=O)[nH]cc1Br | Cc1cccc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(Nc3nc(=O)[nH]cc3Br)n2)c1C(=O)N[Dy] | BRD4 | 0 |
220,634,293 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)n1 | HSA | 0 |
146,257,169 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Cl.NCC1C=CCC1 | COc1ccc(Nc2nc(NCC3C=CCC3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)nc1 | sEH | 0 |
32,250,146 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCc1cnoc1C1CC1 | COc1nc(Br)ccc1N | COc1cc(Nc2nc(NCc3cnoc3C3CC3)nc(Nc3ccc(Br)nc3OC)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
226,800,233 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COC(=O)c1ccnc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])n2)c1 | sEH | 0 |
83,444,865 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCc2cccc3cc[nH]c23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
57,075,550 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cnc(Cl)cc1N | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1ccc(C[C@H](Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3cc(Cl)ncc3C)n2)C(=O)N[Dy])cc1 | HSA | 0 |
243,682,911 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3(CO)CCOC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)o1 | BRD4 | 0 |
284,848,476 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1nc(Cl)ncc1Cl | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2nc(Cl)ncc2Cl)n1 | BRD4 | 0 |
519,494 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cc1cc(Cl)nnc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ncc[nH]2)nc(Nc2nnc(Cl)cc2C)n1 | sEH | 0 |
67,730,562 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cc(N)ccc1F | Nc1nc2ccccc2s1 | COC(=O)c1cc(Nc2nc(Nc3nc4ccccc4s3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
199,368,996 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | NCCCCN1CCCC1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCCCN2CCCC2)nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
57,203,090 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1(F)CCCCC1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCC2(F)CCCCC2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | sEH | 0 |
152,289,866 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2cc(Cl)ccc2F)nc(Nc2n[nH]c3cc(F)ccc23)n1 | sEH | 0 |
97,051,165 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1cccnc1F | CCC(CC)(CNc1nc(Nc2cccnc2F)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)OC | HSA | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.