3D structures mapped by conservation among orthologs

[ Domain: "Peptidase inhibitors family I29" // Inhibitor_I29 ]

 PyMOL session

[ Domain: "Cysteine proteinases" // Peptidase_C1 ]

 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
CHEMBL30401		IC50	=	0.0	nM	459.5	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1	Homo sapiens	CHEMBL658339	single protein format
CHEMBL3651506		IC50	=	0.029	nM	583.51	N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651502		IC50	=	0.052	nM	482.88	N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)C2)cc(C(F)(F)F)n1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651503		IC50	=	0.056	nM	541.0	N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)cc(C(F)(F)F)n1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651507		IC50	=	0.056	nM	578.02	CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1)c1ccc(Cl)cc1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651508		IC50	=	0.061	nM	507.42	N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651509		IC50	=	0.11	nM	482.88	N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)cc(C(F)(F)F)n1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651505		IC50	=	0.13	nM	490.89	COCCOc1ccc(S(=O)(=O)[C@H]2CCN(c3cc(C(F)(F)F)nc(C#N)n3)C2)c(Cl)c1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL386506		IC50	=	0.13	nM	349.44	N#Cc1ncc(C(=O)NCCc2ccccc2)c(NC2CCCCC2)n1	Homo sapiens	CHEMBL911397	single protein format
CHEMBL3651499		IC50	=	0.15	nM	557.04	CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651510		IC50	=	0.155	nM	584.41	N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL3651495		IC50	=	0.167	nM	450.36	N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)cc(C(F)(F)F)n1	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL251117		IC50	=	0.2	nM	538.35	N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1	Homo sapiens	CHEMBL923075	single protein format
CHEMBL443319		IC50	=	0.2	nM	520.36	N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1	Homo sapiens	CHEMBL923075	single protein format
CHEMBL251719		IC50	=	0.2	nM	530.37	N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1	Homo sapiens	CHEMBL923075	single protein format
CHEMBL3651493		IC50	=	0.205	nM	422.43	N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccccc4C(F)(F)F)C3)n1)CCC2	Homo sapiens	CHEMBL3705320	single protein format
CHEMBL385632		IC50	=	0.23	nM	379.46	COc1cccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)c1	Homo sapiens	CHEMBL911397	single protein format
CHEMBL398553		IC50	=	0.3	nM	501.48	N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1	Homo sapiens	CHEMBL923075	single protein format
CHEMBL3701887		IC50	=	0.3	nM	505.04	N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(Cl)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1	Homo sapiens	CHEMBL3705395	single protein format
CHEMBL250720		IC50	=	0.3	nM	530.37	N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1	Homo sapiens	CHEMBL923075	single protein format