3D structures mapped by conservation among orthologs

[ Domain: "beta-Trefoil" // IL1 ]

 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
CHEMBL4101200		IC50	=	2.0	nM	455.5	C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	Homo sapiens	CHEMBL4321135	single protein format
CHEMBL5191661		IC50	=	6.5	nM	540.62	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1ccc(O)cc1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5209483		IC50	=	13.0	nM	554.64	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL1277623		IC50	=	18.0	nM	560.7	N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O	Homo sapiens	CHEMBL4699775	cell-based format
CHEMBL5195885		IC50	=	19.0	nM	578.59	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1cc(F)c(F)c(F)c1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL4762305		IC50	=	39.0	nM	559.71	NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)CC(=O)N1	Homo sapiens	CHEMBL4699775	cell-based format
CHEMBL5194003		IC50	=	150.0	nM	540.62	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5183817		IC50	=	160.0	nM	531.61	COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5195928		IC50	=	200.0	nM	573.09	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(Cl)c1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5207828		IC50	=	280.0	nM	598.74	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL4753417		IC50	=	330.0	nM	561.71	NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(F)cc2)CC(=O)N1	Homo sapiens	CHEMBL4699775	cell-based format
CHEMBL5200376		IC50	=	360.0	nM	540.62	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5197001		IC50	=	390.0	nM	550.05	COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(Cl)c1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5194823		IC50	=	510.0	nM	467.56	COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCO	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5184077		IC50	=	820.0	nM	531.61	COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL5202569		IC50	=	830.0	nM	508.62	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	Homo sapiens	CHEMBL5149507	cell-based format
CHEMBL1277623		Ki	=	10.9	nM	560.7	N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O	Homo sapiens	CHEMBL4699776	cell-based format
CHEMBL4762305		Ki	=	23.7	nM	559.71	NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)CC(=O)N1	Homo sapiens	CHEMBL4699776	cell-based format
CHEMBL4753417		Ki	=	200.5	nM	561.71	NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(F)cc2)CC(=O)N1	Homo sapiens	CHEMBL4699776	cell-based format
CHEMBL4745618		Ki	=	674.4	nM	553.62	N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O	Homo sapiens	CHEMBL4699776	cell-based format