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
CHEMBL3667410		IC50	=	0.388	nM	485.5	NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1	Homo sapiens	CHEMBL5034202	single protein format
CHEMBL3667415		IC50	=	0.555	nM	503.49	NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1	Homo sapiens	CHEMBL5034202	single protein format
CHEMBL4452566		IC50	=	0.871	nM	498.52	COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1	Homo sapiens	CHEMBL5034202	single protein format
CHEMBL3680854		IC50	=	1.0	nM	380.78	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1F	Homo sapiens	CHEMBL3707954	cell-based format
CHEMBL3680863		IC50	=	1.0	nM	396.34	C[C@]1(c2cc(NC(=O)c3ccc(C(F)F)cn3)ccc2F)N=C(N)OC[C@@H]1F	Homo sapiens	CHEMBL3707954	cell-based format
CHEMBL3670372		IC50	=	1.0	nM	480.25	C[C@@]1(c2nc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1	Homo sapiens	CHEMBL3706268	assay format
CHEMBL4760131		IC50	=	1.0	nM	452.91	COC[C@]12C[C@H]1[C@@](CF)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)N=C(N)S2	Homo sapiens	CHEMBL4726145	single protein format
CHEMBL5085959		IC50	=	2.0	nM	479.26	C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1	Homo sapiens	CHEMBL5055930	single protein format
CHEMBL3653401		IC50	=	3.0	nM	489.27	C[C@@]1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1	Homo sapiens	CHEMBL5055930	single protein format
CHEMBL3653404		IC50	=	3.0	nM	490.26	C[C@@]1(c2cc(NC(=O)c3ncc(Br)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1	Homo sapiens	CHEMBL5055930	single protein format
CHEMBL5074719		IC50	=	3.1	nM	454.47	C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C1N	Homo sapiens	CHEMBL5029741	single protein format
CHEMBL2158253		IC50	=	3.9	nM	458.67	CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Oc2sc(CC(C)(C)C)cc21	Homo sapiens	CHEMBL2161502	single protein format
CHEMBL2386724		IC50	=	4.0	nM	434.2	C[C@]1(c2nc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F	Homo sapiens	CHEMBL2388911	assay format
CHEMBL3680890		IC50	=	4.0	nM	429.25	C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F	Homo sapiens	CHEMBL3707954	cell-based format
CHEMBL5075177		IC50	=	4.0	nM	454.42	COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(C)c1	Homo sapiens	CHEMBL5055930	single protein format
CHEMBL3653403		IC50	=	4.0	nM	436.37	C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1	Homo sapiens	CHEMBL5055930	single protein format
CHEMBL2158252		IC50	=	4.5	nM	452.64	CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc21	Homo sapiens	CHEMBL2161502	single protein format
CHEMBL3359763		IC50	=	5.0	nM	442.45	CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1	Homo sapiens	CHEMBL3371637	single protein format
CHEMBL3670387		IC50	=	5.0	nM	484.79	C[C@@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1	Homo sapiens	CHEMBL3706268	assay format
CHEMBL3261067		IC50	=	5.0	nM	449.41	Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1	Homo sapiens	CHEMBL5054672	single protein format