3D structures mapped by conservation among orthologs

[ Domain: "acid protease" // Asp_C ]

 PyMOL session

[ Domain: "acid protease" // TAXi_C,Asp_N ]

 PyMOL session

[ Domain: "acid protease" // Asp_N ]

 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
CHEMBL1796073		IC50	=	0.02	nM	512.63	Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O	Homo sapiens	CHEMBL1799737	single protein format
CHEMBL1910311		IC50	=	0.03	nM	539.56	Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL1910546		IC50	=	0.04	nM	548.61	Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)ccn1	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL1910319		IC50	=	0.04	nM	551.58	O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL1910302		IC50	=	0.04	nM	587.68	COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)cn(CCCOC)c12	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL1957797		IC50	=	0.05	nM	544.74	COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1	Homo sapiens	CHEMBL1961075	single protein format
CHEMBL1910315		IC50	=	0.05	nM	533.59	O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL1796075		IC50	=	0.05	nM	530.62	Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccc(F)cc3)c3cccc(F)c23)C2CC2)cc1=O	Homo sapiens	CHEMBL1799737	single protein format
CHEMBL1910308		IC50	=	0.06	nM	524.54	O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL2017100		IC50	=	0.06	nM	485.33	O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br	Homo sapiens	CHEMBL2020693	single protein format
CHEMBL1796074		IC50	=	0.06	nM	530.62	Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccc(F)c3)c3cccc(F)c23)C2CC2)cc1=O	Homo sapiens	CHEMBL1799737	single protein format
CHEMBL1796071		IC50	=	0.07	nM	555.52	COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Br)cccc21	Homo sapiens	CHEMBL1799737	single protein format
CHEMBL1910300		IC50	=	0.07	nM	515.58	COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL1957789		IC50	=	0.08	nM	566.69	COCC(F)(F)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1	Homo sapiens	CHEMBL1961075	single protein format
CHEMBL1910322		IC50	=	0.08	nM	534.58	O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL430539		IC50	=	0.087	nM	571.71	COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cc1	Homo sapiens	CHEMBL803424	single protein format
CHEMBL1923121		IC50	=	0.09	nM	520.62	COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2c1	Homo sapiens	CHEMBL1925082	single protein format
CHEMBL1910320		IC50	=	0.09	nM	569.57	O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1	Homo sapiens	CHEMBL1913654	single protein format
CHEMBL484897		IC50	=	0.1	nM	526.14	CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1	Homo sapiens	CHEMBL957839	single protein format
CHEMBL1910301		IC50	=	0.1	nM	515.58	COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c[nH]c12	Homo sapiens	CHEMBL1913654	single protein format