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Q12931 | TRAP1_HUMAN | "Heat shock protein 75 kDa, mitochondrial" (TRAP1)

3D structures mapped by conservation among orthologs

[ Domain: "Ribosomal protein S5 domain 2-like" // HSP90_1st ]

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[ Domain: "ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase" // HATPase_c ]

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[ Domain: "HSP90 C-terminal a/b domain" // HSP90_2nd ]

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[ Domain: pdbs with more than 2 multi-domains ]

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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
CHEMBL252164 OBDepict H 3 C HN O N O OH N H 3 C H 3 C HO O Ki = 16.0 nM 465.55 CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 Homo sapiens CHEMBL3106548 single protein format
CHEMBL2103879 OBDepict OH HO N N N H 3 C H 3 C H O N H 3 C IC50 = 51.0 nM 364.41 CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O Homo sapiens CHEMBL2424065 single protein format
CHEMBL4866705 OBDepict Br F N HO N N NH 2 N Cl IC50 = 58.0 nM 372.58 Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL467399 OBDepict CH 3 O CH 3 CH 3 N N N N H 2 N N Cl Ki = 62.0 nM 318.77 COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C Homo sapiens CHEMBL3106548 single protein format
CHEMBL4863672 OBDepict H 3 C F N HO N N NH 2 N Cl IC50 = 62.4 nM 307.72 Cc1ccc(Cn2c(O)nc3c(Cl)nc(N)nc32)c(F)c1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4864922 OBDepict NH 2 N N Cl N N HS Cl Cl IC50 = 63.5 nM 360.66 Nc1nc(Cl)c2nc(S)n(Cc3ccc(Cl)c(Cl)c3)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4869481 OBDepict NH 2 N N Cl N N HO Br O O IC50 = 65.8 nM 398.6 Nc1nc(Cl)c2nc(O)n(Cc3cc4c(cc3Br)OCO4)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4879021 OBDepict NH 2 N N Cl N N HO Cl Cl IC50 = 76.6 nM 344.59 Nc1nc(Cl)c2nc(O)n(Cc3ccc(Cl)c(Cl)c3)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4068596 OBDepict NH 2 N N Cl N N Br O O IC50 = 79.0 nM 382.61 Nc1nc(Cl)c2cnn(Cc3cc4c(cc3Br)OCO4)c2n1 Homo sapiens CHEMBL4019095 assay format
CHEMBL4866958 OBDepict NH 2 N N Cl N O Cl Cl IC50 = 81.5 nM 343.6 Nc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4876871 OBDepict H 3 C F N HS N N NH 2 N Cl IC50 = 82.7 nM 323.78 Cc1ccc(Cn2c(S)nc3c(Cl)nc(N)nc32)c(F)c1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4863988 OBDepict H 3 C F N O N NH 2 N Cl IC50 = 89.9 nM 306.73 Cc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c(F)c1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL467399 OBDepict CH 3 O CH 3 CH 3 N N N N H 2 N N Cl IC50 = 90.0 nM 318.77 COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C Homo sapiens CHEMBL2424065 single protein format
CHEMBL4871630 OBDepict Br F N O N NH 2 N Cl IC50 = 100.0 nM 371.6 Nc1nc(Cl)c2c(n1)N(Cc1ccc(Br)cc1F)C(=O)C2 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4080323 OBDepict CH 3 O CH 3 CH 3 N N N N H 2 N N Cl IC50 = 138.0 nM 318.77 COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc32)c1C Homo sapiens CHEMBL4019095 assay format
CHEMBL4857569 OBDepict NH 2 N N Cl N N HO Cl F F F IC50 = 170.0 nM 378.14 Nc1nc(Cl)c2nc(O)n(Cc3cc(C(F)(F)F)ccc3Cl)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4860652 OBDepict H 3 C O F F N SH N N H 2 N N Cl IC50 = 178.0 nM 357.77 COc1cc(F)c(Cn2c(S)nc3c(Cl)nc(N)nc32)c(F)c1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL3360305 OBDepict CH 3 O N F H N H O N H 3 C N NH 2 IC50 = 200.0 nM 379.4 COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 Homo sapiens CHEMBL4124123 assay format
CHEMBL200102 OBDepict H 3 C N H H 3 C N S N N N H 2 N I O O IC50 = 205.0 nM 512.38 CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21 Homo sapiens CHEMBL2424065 single protein format
CHEMBL4850126 OBDepict H 3 C O F F N O N H 2 N N Cl IC50 = 230.0 nM 340.72 COc1ccc(F)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1F Homo sapiens CHEMBL4824939 single protein format
CHEMBL4846028 OBDepict Cl F N HO N N NH 2 N Cl IC50 = 243.0 nM 328.13 Nc1nc(Cl)c2nc(O)n(Cc3cc(Cl)ccc3F)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL1230584 OBDepict CH 3 O CH 3 CH 3 N N N H 2 N N Cl HO H 3 C CH 3 Ki = 255.0 nM 413.91 COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C Homo sapiens CHEMBL2212642 single protein format
CHEMBL4870087 OBDepict O N N Cl N Br H 2 N O O IC50 = 296.0 nM 397.62 Nc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4854861 OBDepict H 3 C O O N H 3 C O N NH 2 N Cl IC50 = 331.0 nM 334.76 COc1cccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1OC Homo sapiens CHEMBL4824939 single protein format
CHEMBL4864235 OBDepict Br F N HS N N NH 2 N Cl IC50 = 332.0 nM 388.65 Nc1nc(Cl)c2nc(S)n(Cc3ccc(Br)cc3F)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4867384 OBDepict O N N Cl N H 2 N O O IC50 = 339.0 nM 318.72 Nc1nc(Cl)c2c(n1)N(Cc1ccc3c(c1)OCO3)C(=O)C2 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4865186 OBDepict NH 2 N N Cl N N HS F F F IC50 = 392.0 nM 345.74 Nc1nc(Cl)c2nc(S)n(Cc3c(F)ccc(F)c3F)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL1941052 OBDepict H 3 C NH O N O N H O HO CH 3 CH 3 OH O CH 3 IC50 = 400.0 nM 439.47 CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(OC)cc1 Homo sapiens CHEMBL4124123 assay format
CHEMBL4872173 OBDepict NH 2 N N Cl N N HS F F F IC50 = 413.0 nM 359.76 Nc1nc(Cl)c2nc(S)n(Cc3ccc(C(F)(F)F)cc3)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4859919 OBDepict Br F N H 2 N N N NH 2 N Cl IC50 = 477.0 nM 371.6 Nc1nc(Cl)c2nc(N)n(Cc3ccc(Br)cc3F)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL3900791 OBDepict CH 3 HN O HN O O N CH 3 CH 3 OH O IC50 = 500.0 nM 465.55 CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)/C(=C2C=C(C(C)C)C(O)=CC2=O)ON1 Homo sapiens CHEMBL4124123 assay format
CHEMBL4126250 OBDepict H 3 C HN O N O HN O OH CH 3 H 3 C OH HN O NH H 2 N IC50 = 500.0 nM 494.51 CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(C(=O)NC(=N)N)cc1 Homo sapiens CHEMBL4124123 assay format
CHEMBL252164 OBDepict H 3 C HN O N O OH N H 3 C H 3 C HO O IC50 = 535.0 nM 465.55 CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 Homo sapiens CHEMBL1100285 single protein format
CHEMBL4853048 OBDepict NH 2 N N Cl N N HS Cl F IC50 = 590.0 nM 344.2 Nc1nc(Cl)c2nc(S)n(Cc3ccc(F)c(Cl)c3)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4853988 OBDepict NH 2 N N Cl N N H 2 N Br O O IC50 = 617.0 nM 397.62 Nc1nc(Cl)c2nc(N)n(Cc3cc4c(cc3Br)OCO4)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL278315 OBDepict CH 3 O O O NH H H 3 C O H O CH 3 H 3 C H HO H H 3 C H 3 C H O H O H 3 C O NH 2 IC50 = 661.0 nM 560.64 COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)[C@H](OC(N)=O)[C@@H](OC)/C=CC=C(/C)C(=O)NC(=CC1=O)C2=O Homo sapiens CHEMBL2424065 single protein format
CHEMBL560895 OBDepict NH 2 O N H N H N H HO F F F H 3 C H 3 C O IC50 = 726.0 nM 464.49 CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 Homo sapiens CHEMBL2424065 single protein format
CHEMBL4870476 OBDepict NH 2 N N Cl N N HO Cl F IC50 = 728.0 nM 328.13 Nc1nc(Cl)c2nc(O)n(Cc3ccc(F)c(Cl)c3)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL4870579 OBDepict NH 2 N N Cl N N HS Br O O IC50 = 738.0 nM 414.67 Nc1nc(Cl)c2nc(S)n(Cc3cc4c(cc3Br)OCO4)c2n1 Homo sapiens CHEMBL4824939 single protein format
CHEMBL560895 OBDepict NH 2 O N H N H N H HO F F F H 3 C H 3 C O Ki = 791.0 nM 464.49 CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 Homo sapiens CHEMBL3106548 single protein format