3D structures mapped by conservation among orthologs

[ Domain: "6-bladed" // Kelch_1 ]

 PyMOL session

[ Domain: "POZ domain" // BTB ]

 PyMOL session

[ Domain: "POZ domain" // BACK,BTB ]

 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
CHEMBL3819587		IC50	=	8.0	nM	550.64	COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4376067	assay format
CHEMBL4175603		IC50	=	10.0	nM	457.57	CCCC[C@@H]1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1	Homo sapiens	CHEMBL4149494	single protein format
CHEMBL4450921		IC50	=	10.0	nM	550.64	COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL4755442		IC50	<	15.0	nM	564.66	COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CC[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2c1nnn2C	Homo sapiens	CHEMBL4670741	cell-based format
CHEMBL4447060		IC50	=	20.0	nM	550.64	COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL4578025		IC50	=	24.0	nM	550.64	COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL4540327		IC50	=	37.0	nM	549.65	COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL4457466		IC50	=	42.0	nM	550.64	COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL4588743		IC50	=	43.0	nM	484.53	COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1	Homo sapiens	CHEMBL4367553	single protein format
CHEMBL4464511		IC50	=	47.0	nM	536.61	COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL4440989		IC50	=	63.0	nM	463.62	CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1	Homo sapiens	CHEMBL4376097	single protein format
CHEMBL4554007		IC50	=	69.0	nM	508.6	COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL4639381		IC50	=	98.0	nM	462.5	O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O	Homo sapiens	CHEMBL4615773	assay format
CHEMBL5275178		IC50	=	98.0	nM	448.48	O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O	Homo sapiens	CHEMBL5225340	single protein format
CHEMBL3827626		IC50	=	100.0	nM	452.58	Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)c1C	Homo sapiens	CHEMBL3829092	single protein format
CHEMBL3617852		IC50	=	110.0	nM	556.62	COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	Homo sapiens	CHEMBL3637038	cell-based format
CHEMBL4632368		IC50	=	126.0	nM	570.65	COc1ccc(S(=O)(=O)Nc2ccc(N(C(C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	Homo sapiens	CHEMBL4605739	assay format
CHEMBL4473977		IC50	=	130.0	nM	478.57	Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL4386551	cell-based format
CHEMBL3899754		IC50	=	140.0	nM	452.58	Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)c1C	Homo sapiens	CHEMBL4149487	single protein format
CHEMBL4632722		IC50	=	151.0	nM	569.66	COc1ccc(S(=O)(=O)Cc2ccc(N([C@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	Homo sapiens	CHEMBL4605739	assay format