3D structures mapped by conservation among orthologs

[ Domain: "DEATH domain" // DED ]

 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
CHEMBL478695		IC50	=	4.2	nM	502.52	CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O	Homo sapiens	CHEMBL960161	single protein format
CHEMBL237310		IC50	=	6.0	nM	487.48	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF	Homo sapiens	CHEMBL899139	single protein format
CHEMBL185356		IC50	=	6.0	nM	451.28	CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF	Homo sapiens	CHEMBL827796	single protein format
CHEMBL90224		IC50	=	7.0	nM	413.47	CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O	Homo sapiens	CHEMBL657316	single protein format
CHEMBL23226		IC50	=	7.0	nM	382.39	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF	Homo sapiens	CHEMBL885064	single protein format
CHEMBL322631		IC50	=	7.6	nM	413.47	CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL659710	single protein format
CHEMBL100643		IC50	=	12.0	nM	486.52	CC(C)CC(NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL659710	single protein format
CHEMBL198644		IC50	=	13.0	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	CHEMBL853285	single protein format
CHEMBL248508		IC50	=	14.0	nM	538.61	CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O	Homo sapiens	CHEMBL903361	single protein format
CHEMBL3142757		IC50	=	17.0	nM	427.5	CC(C)C[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL659710	single protein format
CHEMBL180263		IC50	=	17.0	nM	368.36	CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF	Homo sapiens	CHEMBL827039	single protein format
CHEMBL100588		IC50	=	30.0	nM	493.51	CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL659711	single protein format
CHEMBL101545		IC50	=	31.0	nM	486.52	CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL659710	single protein format
CHEMBL197127		IC50	=	38.0	nM	548.6	O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1	Homo sapiens	CHEMBL853285	single protein format
CHEMBL437526		IC50	=	40.0	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	CHEMBL865480	single protein format
CHEMBL101145		IC50	=	48.0	nM	444.44	CC(C)C(NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O	Homo sapiens	CHEMBL659710	single protein format
CHEMBL209626		IC50	=	70.0	nM	439.47	O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCCC2)C(O)O1	Homo sapiens	CHEMBL865480	single protein format
CHEMBL430648		IC50	=	80.0	nM	502.48	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C	Homo sapiens	CHEMBL659711	single protein format
CHEMBL328412		IC50	=	80.0	nM	488.45	CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C	Homo sapiens	CHEMBL659709	single protein format
CHEMBL212981		IC50	=	90.0	nM	425.44	O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCC2)C(O)O1	Homo sapiens	CHEMBL865480	single protein format