3D structures mapped by conservation among orthologs

[ Domain: "acid protease" // Asp_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
CHEMBL257594		IC50	=	0.5	nM	357.41	Cc1ccc2c(NNC(=O)c3ccccc3O)c3ccccc3nc2c1C	Homo sapiens	CHEMBL929232	single protein format
CHEMBL4576166		IC50	=	0.6	nM	537.75	CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O	Homo sapiens	CHEMBL4325791	assay format
CHEMBL2407339		IC50	=	0.84	nM	559.8	C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21	Homo sapiens	CHEMBL2411009	single protein format
CHEMBL558488		IC50	=	1.0	nM	557.82	CC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2	Homo sapiens	CHEMBL1030363	single protein format
CHEMBL595066		IC50	=	1.0	nM	571.76	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2	Homo sapiens	CHEMBL1050390	single protein format
CHEMBL2408751		IC50	=	1.0	nM	516.67	CCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1	Homo sapiens	CHEMBL2410948	single protein format
CHEMBL4558691		IC50	=	1.1	nM	536.72	O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc2cccnc2)N1	Homo sapiens	CHEMBL4325791	assay format
CHEMBL2407491		IC50	<	2.0	nM	598.79	CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2	Homo sapiens	CHEMBL2411009	single protein format
CHEMBL2030998		IC50	=	2.0	nM	501.62	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21	Homo sapiens	CHEMBL2033077	single protein format
CHEMBL2407492		IC50	=	2.0	nM	584.76	CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2	Homo sapiens	CHEMBL2411009	single protein format
CHEMBL2408752		IC50	=	2.0	nM	516.67	CCC[C@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1	Homo sapiens	CHEMBL2410948	single protein format
CHEMBL4514021		IC50	=	2.5	nM	503.68	CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O	Homo sapiens	CHEMBL4325791	assay format
CHEMBL2030997		IC50	=	3.0	nM	483.63	CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21	Homo sapiens	CHEMBL2033077	single protein format
CHEMBL595267		IC50	=	3.0	nM	573.73	COCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O	Homo sapiens	CHEMBL1050390	single protein format
CHEMBL4444244		IC50	=	3.1	nM	523.67	CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)CCCCCCCCCCCNC1=O	Homo sapiens	CHEMBL4325791	assay format
CHEMBL4560400		IC50	=	3.5	nM	501.71	CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCNC1=O	Homo sapiens	CHEMBL4325791	assay format
CHEMBL4532529		IC50	=	3.8	nM	501.71	CC[C@@H](C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O	Homo sapiens	CHEMBL4325791	assay format
CHEMBL2031142		IC50	=	4.0	nM	515.65	CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](C)C2)Oc2ncc(CC(C)(C)C)cc21	Homo sapiens	CHEMBL2033077	single protein format
CHEMBL2030996		IC50	=	4.0	nM	483.63	CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21	Homo sapiens	CHEMBL2033077	single protein format
CHEMBL4569563		IC50	=	4.2	nM	556.58	CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)CCCCCCCCCCCNC1=O	Homo sapiens	CHEMBL4325791	assay format