3D structures mapped by conservation among orthologs

[ Domain: "DEATH domain" // CARD ]

 PyMOL session

[ Domain: "Caspase-like" // Peptidase_C14 ]

 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
CHEMBL589552		IC50	=	0.2	nM	441.48	CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O	Homo sapiens	CHEMBL1070962	single protein format
CHEMBL111965		IC50	=	0.37	nM	582.66	CC[C@@H](C(=O)NC(CC(=O)O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	Homo sapiens	CHEMBL659499	single protein format
CHEMBL111839		IC50	=	0.76	nM	492.53	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C=O)CC(=O)O)C(C)C	Homo sapiens	CHEMBL659500	single protein format
CHEMBL394351		IC50	=	1.0	nM	451.48	C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O	Homo sapiens	CHEMBL891324	single protein format
CHEMBL3142900		IC50	=	1.0	nM	462.43	O=C[C@H](CC(=O)O)NC(=O)C1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3F)C(=O)N12	Homo sapiens	CHEMBL659500	single protein format
CHEMBL198516		IC50	=	1.0	nM	573.63	CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL382090		IC50	=	1.0	nM	495.54	O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL197811		IC50	=	1.0	nM	572.64	CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL196911		IC50	=	1.0	nM	494.55	O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL198644		IC50	=	1.0	nM	576.61	O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL381624		IC50	=	1.0	nM	501.56	O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL198845		IC50	=	1.0	nM	495.53	O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL196753		IC50	=	1.0	nM	496.52	O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL116124		IC50	=	1.9	nM	583.64	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)COC(=O)CCc1ccccc1	Homo sapiens	CHEMBL659499	single protein format
CHEMBL437526		IC50	=	2.0	nM	523.55	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12	Homo sapiens	CHEMBL880413	single protein format
CHEMBL397184		IC50	=	2.0	nM	570.6	O=C(CN1CC(CNC(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL891324	single protein format
CHEMBL199264		IC50	=	2.0	nM	584.65	O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL112055		IC50	=	2.0	nM	534.57	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C(=O)NC(C=O)CC(=O)O)C(C)C	Homo sapiens	CHEMBL659500	single protein format
CHEMBL200290		IC50	=	3.0	nM	493.52	O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format
CHEMBL200266		IC50	=	3.0	nM	499.55	O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL860329	single protein format