3D structures mapped by conservation among orthologs

[ Domain: "acid protease" // Asp_C_1 ]

 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
CHEMBL3969403		IC50	=	0.0002	nM	429.48	CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O	Homo sapiens	CHEMBL3888079	assay format
CHEMBL3937515		IC50	=	0.0009	nM	435.48	COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1	Homo sapiens	CHEMBL3888079	assay format
CHEMBL3949213		IC50	=	0.001	nM	455.52	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1	Homo sapiens	CHEMBL3888079	assay format
CHEMBL3955051		IC50	=	0.0018	nM	455.46	CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CS1(=O)=O	Homo sapiens	CHEMBL3888079	assay format
CHEMBL3936264		IC50	=	0.0057	nM	442.42	C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CS(=O)(=O)CC(N)=N1	Homo sapiens	CHEMBL3888079	assay format
CHEMBL3958332		IC50	=	0.0061	nM	410.86	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)CC(N)=N1	Homo sapiens	CHEMBL3888079	assay format
CHEMBL3930841		IC50	=	0.0082	nM	401.42	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)CC(N)=N1	Homo sapiens	CHEMBL3888079	assay format
CHEMBL3982593		IC50	=	0.011	nM	369.43	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CSCC(N)=N1	Homo sapiens	CHEMBL3888079	assay format
CHEMBL4088234		IC50	=	0.024	nM	393.43	C[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1	Homo sapiens	CHEMBL4042704	cell-based format
CHEMBL4212046		IC50	=	0.033	nM	419.53	COc1cccc(NC(=O)c2cnc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)s2)n1	Homo sapiens	CHEMBL4183116	cell-based format
CHEMBL4217023		IC50	=	0.034	nM	418.54	COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cc1	Homo sapiens	CHEMBL4183116	cell-based format
CHEMBL4561849		IC50	=	0.09	nM	468.56	Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)c1	Homo sapiens	CHEMBL4342620	cell-based format
CHEMBL3680900		IC50	=	0.1	nM	429.43	CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OC[C@]3(C)F)c2)cn1	Homo sapiens	CHEMBL3705196	cell-based format
CHEMBL4203860		IC50	=	0.11	nM	418.54	COc1cccc(NC(=O)c2cnc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)s2)c1	Homo sapiens	CHEMBL4183116	cell-based format
CHEMBL2177305		IC50	=	0.15	nM	515.98	CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O	Homo sapiens	CHEMBL2183078	cell-based format
CHEMBL4564324		IC50	=	0.157	nM	461.47	CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)SC[C@H]12	Homo sapiens	CHEMBL4342603	cell-based format
CHEMBL3349234		IC50	=	0.2	nM	412.54	CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1	Homo sapiens	CHEMBL3267721	cell-based format
CHEMBL3260839		IC50	=	0.2	nM	487.44	CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12	Homo sapiens	CHEMBL3267714	single protein format
CHEMBL4588608		IC50	=	0.2	nM	482.59	Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS3(=O)=NCCCCC3(C)C(N)=N2)c1	Homo sapiens	CHEMBL4342620	cell-based format
CHEMBL4577527		IC50	=	0.2	nM	479.46	C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(F)F)C[C@@H]34)c2)cn1	Homo sapiens	CHEMBL4343402	single protein format