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P15559 | NQO1_HUMAN | NAD(P)H dehydrogenase [quinone] 1 (NQO1)

3D structures mapped by conservation among orthologs

[ Domain: "Flavoproteins" // FMN_red ]

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[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL570570 OBDepict O O OH O O OH IC50 = 0.18 nM 444.48 O=c1oc2c3c(ccc2c(O)c1Cc1c(O)c2ccc4c(c2oc1=O)CCCC4)CCCC3 Homo sapiens CHEMBL1045769 single protein format
CHEMBL571058 OBDepict HO O O CH 3 O O OH CH 3 H 3 C H 3 C IC50 = 0.41 nM 392.41 Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C Homo sapiens CHEMBL1045769 single protein format
CHEMBL569640 OBDepict HO O O CH 3 O O OH CH 3 CH 3 H 3 C IC50 = 0.42 nM 392.41 Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C Homo sapiens CHEMBL1045769 single protein format
CHEMBL569641 OBDepict O O OH IC50 = 2.2 nM 356.42 O=c1oc2c3c(ccc2c(O)c1Cc1ccc2ccccc2c1)CCCC3 Homo sapiens CHEMBL1045769 single protein format
CHEMBL570349 OBDepict O O OH H 3 C H 3 C IC50 = 2.5 nM 330.38 Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C Homo sapiens CHEMBL1045769 single protein format
CHEMBL571496 OBDepict CH 3 O O OH O O O OH O CH 3 IC50 = 2.8 nM 396.35 COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c12 Homo sapiens CHEMBL1045769 single protein format
CHEMBL576293 OBDepict F O OH O O O HO F IC50 = 3.8 nM 372.28 O=c1oc2cc(F)ccc2c(O)c1Cc1c(O)c2ccc(F)cc2oc1=O Homo sapiens CHEMBL1045769 single protein format
CHEMBL569406 OBDepict OH O O F O O OH F IC50 = 4.5 nM 372.28 O=c1oc2ccc(F)cc2c(O)c1Cc1c(O)c2cc(F)ccc2oc1=O Homo sapiens CHEMBL1045769 single protein format
CHEMBL312727 OBDepict HO O O OH OH O O OH IC50 = 5.0 nM 368.3 O=c1c(Cc2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12 Homo sapiens CHEMBL901432 single protein format
CHEMBL569627 OBDepict CH 3 O O HO O O O OH O H 3 C IC50 = 6.0 nM 396.35 COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2c1 Homo sapiens CHEMBL1045769 single protein format
CHEMBL576259 OBDepict O O OH IC50 = 6.0 nM 356.42 O=c1oc2ccc3c(c2c(O)c1Cc1ccc2ccccc2c1)CCCC3 Homo sapiens CHEMBL1045769 single protein format
CHEMBL568962 OBDepict O O OH IC50 = 6.3 nM 356.42 O=c1oc2ccc3c(c2c(O)c1Cc1cccc2ccccc12)CCCC3 Homo sapiens CHEMBL1045769 single protein format
CHEMBL571059 OBDepict O O OH IC50 = 6.3 nM 356.42 O=c1oc2c3c(ccc2c(O)c1Cc1cccc2ccccc12)CCCC3 Homo sapiens CHEMBL1045769 single protein format
CHEMBL569169 OBDepict O O OH CH 3 CH 3 IC50 = 7.7 nM 330.38 Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C Homo sapiens CHEMBL1045769 single protein format
CHEMBL572166 OBDepict OH O O Cl O O OH Cl IC50 = 9.0 nM 405.19 O=c1oc2ccc(Cl)cc2c(O)c1Cc1c(O)c2cc(Cl)ccc2oc1=O Homo sapiens CHEMBL1045769 single protein format
CHEMBL571272 OBDepict H 3 C H 3 C O O HO CH 3 CH 3 IC50 = 9.9 nM 308.38 Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C Homo sapiens CHEMBL1045769 single protein format
CHEMBL583323 OBDepict CH 3 O O OH O O O OH O H 3 C IC50 = 11.0 nM 396.35 COc1ccc2oc(=O)c(Cc3c(O)c4cc(OC)ccc4oc3=O)c(O)c2c1 Homo sapiens CHEMBL1045769 single protein format
CHEMBL569415 OBDepict OH O O CH 3 O O OH CH 3 IC50 = 14.0 nM 364.35 Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1 Homo sapiens CHEMBL1045769 single protein format
CHEMBL571283 OBDepict O O OH IC50 = 14.0 nM 302.33 O=c1oc2ccccc2c(O)c1Cc1ccc2ccccc2c1 Homo sapiens CHEMBL1045769 single protein format
CHEMBL573922 OBDepict O O OH IC50 = 15.0 nM 306.36 O=c1oc2ccc3c(c2c(O)c1Cc1ccccc1)CCCC3 Homo sapiens CHEMBL1045769 single protein format
CHEMBL582933 OBDepict O O OH IC50 = 24.0 nM 302.33 O=c1oc2ccccc2c(O)c1Cc1cccc2ccccc12 Homo sapiens CHEMBL1045769 single protein format
CHEMBL576116 OBDepict O O OH CH 3 CH 3 IC50 = 31.0 nM 280.32 Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1C Homo sapiens CHEMBL1045769 single protein format
CHEMBL576081 OBDepict O O OH IC50 = 35.0 nM 306.36 O=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3 Homo sapiens CHEMBL1045769 single protein format
CHEMBL573693 OBDepict O O OH CH 3 CH 3 IC50 = 39.0 nM 280.32 Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C Homo sapiens CHEMBL1045769 single protein format
CHEMBL570332 OBDepict CH 3 O O CH 3 O OH O O O HO O O CH 3 CH 3 IC50 = 62.0 nM 456.4 COc1cc2oc(=O)c(Cc3c(O)c4cc(OC)c(OC)cc4oc3=O)c(O)c2cc1OC Homo sapiens CHEMBL1045769 single protein format
CHEMBL599688 OBDepict CH 3 H 3 C HN O N N N IC50 = 92.0 nM 306.37 CC(C)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23 Homo sapiens CHEMBL1065026 single protein format
CHEMBL597442 OBDepict O N N H N N + N CH 3 CH 3 _ O IC50 = 94.0 nM 323.36 C[N+](C)([O-])CCNc1ccc2nnn3c4ccccc4c(=O)c1c23 Homo sapiens CHEMBL1065026 single protein format
CHEMBL312008 OBDepict OH O O OH O O N H 3 C CH 3 IC50 = 100.0 nM 455.47 CN(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1 Homo sapiens CHEMBL901432 single protein format
CHEMBL598874 OBDepict CH 3 H 3 C HN O N N N Br IC50 = 107.0 nM 385.26 CC(C)CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23 Homo sapiens CHEMBL1065026 single protein format
CHEMBL95604 OBDepict CH 3 O N O N N HN N H 3 C CH 3 IC50 = 111.0 nM 337.38 COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nnn2c31 Homo sapiens CHEMBL1065026 single protein format
CHEMBL316387 OBDepict HO O O HO O O IC50 = 140.0 nM 462.46 O=c1c(C(c2ccc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 Homo sapiens CHEMBL901432 single protein format
CHEMBL574145 OBDepict O O OH IC50 = 144.0 nM 252.27 O=c1oc2ccccc2c(O)c1Cc1ccccc1 Homo sapiens CHEMBL1045769 single protein format
CHEMBL599687 OBDepict HO HN O N N N Br IC50 = 145.0 nM 373.21 O=c1c2cc(Br)ccc2n2nnc3ccc(NCCCO)c1c32 Homo sapiens CHEMBL1065026 single protein format
CHEMBL237186 OBDepict O O OH O O OH IC50 = 150.0 nM 500.51 O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)-c1ccccc1C2)c1c(O)c2ccccc2oc1=O Homo sapiens CHEMBL901432 single protein format
CHEMBL611067 OBDepict CH 3 N H 3 C HN O N N N F IC50 = 188.0 nM 325.35 CN(C)CCNc1ccc2nnn3c4ccc(F)cc4c(=O)c1c23 Homo sapiens CHEMBL1065026 single protein format
CHEMBL32926 OBDepict O O OH O O O IC50 = 200.0 nM 410.38 O=c1oc2ccccc2c(O)c1C1c2ccccc2Oc2c1c(=O)oc1ccccc21 Homo sapiens CHEMBL901432 single protein format
CHEMBL592636 OBDepict HO HN O N N N IC50 = 203.0 nM 294.31 O=c1c2ccccc2n2nnc3ccc(NCCCO)c1c32 Homo sapiens CHEMBL1065026 single protein format
CHEMBL599686 OBDepict OH NH O N N N O CH 3 IC50 = 206.0 nM 324.34 COc1ccc2c(c1)c(=O)c1c(NCCCO)ccc3nnn2c31 Homo sapiens CHEMBL1065026 single protein format
CHEMBL238294 OBDepict CH 3 O O O O O OH OH IC50 = 220.0 nM 442.42 COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 Homo sapiens CHEMBL901432 single protein format
CHEMBL4290035 OBDepict CH 3 O O O O OH O H 3 C IC50 = 230.0 nM 352.34 COc1cccc(/C=C/C(=O)c2c(O)c3ccc(OC)cc3oc2=O)c1 Homo sapiens CHEMBL4266067 single protein format
CHEMBL391213 OBDepict O O O O O OH O O IC50 = 250.0 nM 480.43 O=C1OC2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)C(c3c(O)c4ccccc4oc3=O)C12 Homo sapiens CHEMBL901432 single protein format
CHEMBL4282511 OBDepict OH O O O OH IC50 = 320.0 nM 308.29 O=C(/C=C/c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O Homo sapiens CHEMBL4266067 single protein format
CHEMBL598253 OBDepict CH 3 O N O N N N H + N CH 3 CH 3 _ O IC50 = 328.0 nM 353.38 COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nnn2c31 Homo sapiens CHEMBL1065026 single protein format
CHEMBL284384 OBDepict HO O O HO O O IC50 = 350.0 nM 514.53 O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 Homo sapiens CHEMBL901432 single protein format
CHEMBL81144 OBDepict HO O O HO O O N IC50 = 380.0 nM 463.45 O=c1c(C(c2cnc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 Homo sapiens CHEMBL901432 single protein format
CHEMBL1288223 OBDepict F S N IC50 = 390.0 nM 383.49 Fc1ccccc1C1CC(c2ccc3ccccc3c2)=Nc2ccccc2S1 Homo sapiens CHEMBL1291624 single protein format
CHEMBL4443793 OBDepict CH 3 O N HN N N N H IC50 = 425.0 nM 343.39 COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3c[nH]cn3)c2c1 Homo sapiens CHEMBL4363872 assay format
CHEMBL357217 OBDepict CH 3 O O O N CH 3 O H 3 C + N O _ O Ki = 450.0 nM 356.33 COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O Homo sapiens CHEMBL4149379 assay format
CHEMBL1466 OBDepict O O OH O O OH IC50 = 450.0 nM 336.3 O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O Homo sapiens CHEMBL911952 single protein format
CHEMBL4280515 OBDepict CH 3 O O O O OH H 3 C H 3 C IC50 = 480.0 nM 350.37 COc1cccc(/C=C/C(=O)c2c(O)c3cc(C)c(C)cc3oc2=O)c1 Homo sapiens CHEMBL4266067 single protein format
CHEMBL609028 OBDepict Br N O N N HN + N H 3 C CH 3 _ O IC50 = 507.0 nM 402.25 C[N+](C)([O-])CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23 Homo sapiens CHEMBL1065026 single protein format
CHEMBL4171964 OBDepict CH 3 O O NH O O N IC50 = 530.0 nM 348.36 COC(=O)/C=C/c1cccc(CNC2=CC(=O)c3ncccc3C2=O)c1 Homo sapiens CHEMBL4155210 cell-based format
CHEMBL4161369 OBDepict O HN N O N H IC50 = 550.0 nM 317.35 O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21 Homo sapiens CHEMBL4155210 cell-based format
CHEMBL82228 OBDepict OH O O S OH O O IC50 = 550.0 nM 418.43 O=c1c(C(c2cccs2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 Homo sapiens CHEMBL901432 single protein format
CHEMBL4159235 OBDepict CH 3 N N N H O O N IC50 = 560.0 nM 348.41 CN1CCN(c2ccc(NC3=CC(=O)c4ncccc4C3=O)cc2)CC1 Homo sapiens CHEMBL4155210 cell-based format
CHEMBL4160306 OBDepict CH 3 N N N H O O N IC50 = 570.0 nM 348.41 CN1CCN(c2ccc(NC3=CC(=O)c4cccnc4C3=O)cc2)CC1 Homo sapiens CHEMBL4155210 cell-based format
CHEMBL407834 OBDepict CH 3 O O O O OH OH IC50 = 588.0 nM 378.38 CCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O Homo sapiens CHEMBL1045769 single protein format
CHEMBL3939072 OBDepict O O O N H CH 3 CH 3 N N N Se IC50 = 640.0 nM 555.5 CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1cccc(-c2cn(C[Se]c3ccccc3)nn2)c1 Homo sapiens CHEMBL3865969 cell-based format
CHEMBL83968 OBDepict CH 3 O OH OH O OH O O O IC50 = 650.0 nM 458.42 COc1cc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)ccc1O Homo sapiens CHEMBL901432 single protein format
CHEMBL2237988 OBDepict Cl O O O OH IC50 = 690.0 nM 326.74 O=C(/C=C/c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O Homo sapiens CHEMBL4266067 single protein format
CHEMBL95704 OBDepict CH 3 N H 3 C HN O N N N HO IC50 = 700.0 nM 323.36 CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23 Homo sapiens CHEMBL911952 single protein format
CHEMBL597230 OBDepict CH 3 N H 3 C HN O N N N Br IC50 = 780.0 nM 386.25 CN(C)CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23 Homo sapiens CHEMBL1065026 single protein format
CHEMBL611083 OBDepict H 3 C O NH O N N N IC50 = 808.0 nM 342.36 COc1ccc(Nc2ccc3nnn4c5ccccc5c(=O)c2c34)cc1 Homo sapiens CHEMBL1065026 single protein format
CHEMBL80104 OBDepict HO O O HO O O IC50 = 880.0 nM 488.5 O=c1c(C(c2ccc(-c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 Homo sapiens CHEMBL901432 single protein format
CHEMBL2234259 OBDepict O O O OH N CH 3 CH 3 IC50 = 920.0 nM 335.36 CN(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1 Homo sapiens CHEMBL4149381 single protein format