3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // DHO_dh ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL4744558		IC50	=	0.12	nM	404.42	CONC(=O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12	Homo sapiens	CHEMBL4703073	single protein format
CHEMBL4751541		IC50	<	0.169	nM	438.43	C=C(C)c1cn(-c2ccccc2F)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12	Homo sapiens	CHEMBL4679826	assay format
CHEMBL5077700		IC50	=	0.179	nM	479.47	Cc1ccccc1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)cc1O[C@@H](C)C(F)(F)F	Homo sapiens	CHEMBL5036251	single protein format
CHEMBL5405642		IC50	=	0.18	nM	401.49	Cc1ccccc1-n1cc(C(C)C)c2cc(-c3ccc(C)c(N)n3)c(F)cc2c1=O	Homo sapiens	CHEMBL5365319	single protein format
CHEMBL5085549		IC50	=	0.19	nM	517.88	C[C@H](Oc1cc(-c2cn(C)c(C(C)(C)O)n2)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F	Homo sapiens	CHEMBL5036251	single protein format
CHEMBL5075013		IC50	=	0.192	nM	525.81	Cc1n[nH]c(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2ccc(Cl)c(N)n2)cc1O[C@@H](C)C(F)(F)F	Homo sapiens	CHEMBL5036251	single protein format
CHEMBL5083643		IC50	=	0.195	nM	485.84	Cc1ccc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1N	Homo sapiens	CHEMBL5036251	single protein format
CHEMBL4854356		IC50	=	0.2	nM	546.84	CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O	Homo sapiens	CHEMBL4834033	single protein format
CHEMBL5180161		IC50	=	0.2	nM	521.83	CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O	Homo sapiens	CHEMBL5141994	assay format
CHEMBL5092899		IC50	=	0.202	nM	511.88	C[C@H](Oc1cc(-c2ccc3c(n2)NCCC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F	Homo sapiens	CHEMBL5036251	single protein format
CHEMBL5428953		IC50	=	0.22	nM	489.86	Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[nH]c3Cl)cc2F)nc1[C@@H](C)O	Homo sapiens	CHEMBL5363678	single protein format
CHEMBL4791380		IC50	=	0.222	nM	474.9	CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(F)cccc4Cl)c(=O)c3cc2F)c1=O	Homo sapiens	CHEMBL4679826	assay format
CHEMBL5073905		IC50	=	0.225	nM	482.49	[2H]C([2H])([2H])c1ccccc1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)cc1O[C@@H](C)C(F)(F)F	Homo sapiens	CHEMBL5036251	single protein format
CHEMBL4753279		IC50	=	0.249	nM	452.46	C=C(C)c1cn(-c2cc(F)ccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12	Homo sapiens	CHEMBL4679826	assay format
CHEMBL5439317		IC50	=	0.26	nM	489.86	Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[nH]c3Cl)cc2F)nc1[C@H](C)O	Homo sapiens	CHEMBL5363678	single protein format
CHEMBL4745588		IC50	=	0.265	nM	472.88	C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12	Homo sapiens	CHEMBL4679826	assay format
CHEMBL4752247		IC50	=	0.267	nM	502.91	C=C(C)c1cn(-c2c(F)ccc(OC)c2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12	Homo sapiens	CHEMBL4679826	assay format
CHEMBL5171223		IC50	=	0.3	nM	534.85	CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3OC)cc2F)c1=O	Homo sapiens	CHEMBL5141994	assay format
CHEMBL4852401		IC50	=	0.3	nM	556.9	CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OC)c4Cl)nccc3c2)c1=O	Homo sapiens	CHEMBL4834033	single protein format
CHEMBL5437916		IC50	=	0.3	nM	503.86	Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1[C@H](C)O	Homo sapiens	CHEMBL5363678	single protein format