3D structures mapped by conservation among orthologs

[ Domain: "Protease propeptides/inhibitors" // Propep_M14 ]

 PyMOL session

[ Domain: "Zn-dependent exopeptidases" // Peptidase_M14 ]

 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
CHEMBL2164462		IC50	=	0.0022	nM	516.32	Nc1ccc(CC(C[Se][Se]CC(Cc2ccc(N)nc2)C(=O)O)C(=O)O)cn1	Homo sapiens	CHEMBL2168944	single protein format
CHEMBL2164450		IC50	=	0.025	nM	585.21	Nc1ncc(CC(C[Se][Se]CC(Cc2cnc(N)c(Cl)c2)C(=O)O)C(=O)O)cc1Cl	Homo sapiens	CHEMBL2168944	single protein format
CHEMBL3577442		IC50	=	1.0	nM	513.68	CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(=O)O)C1)C2(C)C	Homo sapiens	CHEMBL3580143	single protein format
CHEMBL308195		IC50	=	1.0	nM	307.44	CC(C)(C)CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1	Homo sapiens	CHEMBL880226	single protein format
CHEMBL4868605		IC50	=	1.0	nM	448.48	Cc1ccc(-c2cc(F)ccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cc1	Homo sapiens	CHEMBL4835313	single protein format
CHEMBL2164459		IC50	=	1.1	nM	294.25	CCC(=O)[Se]CC(CCCCCN)C(=O)O	Homo sapiens	CHEMBL2168944	single protein format
CHEMBL4127473		IC50	=	1.5	nM	349.68	CCC(=O)[Se]CC(Cc1cnc(N)c(Cl)c1)C(=O)O	Homo sapiens	CHEMBL4124562	single protein format
CHEMBL2164457		IC50	=	2.0	nM	474.36	NCCCCCC(C[Se][Se]CC(CCCCCN)C(=O)O)C(=O)O	Homo sapiens	CHEMBL2168944	single protein format
CHEMBL70177		IC50	=	2.0	nM	316.41	CC(C)CCCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1	Homo sapiens	CHEMBL880226	single protein format
CHEMBL4846664		IC50	=	2.0	nM	417.45	NCCCCC1(C(=O)O)CN(Cc2ccccc2-c2cccnc2)CCP1(=O)O	Homo sapiens	CHEMBL4835313	single protein format
CHEMBL68399		IC50	=	2.7	nM	302.38	CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1	Homo sapiens	CHEMBL655449	cell-free format
CHEMBL3912764		IC50	=	3.0	nM	478.68	CC1(C)C2CCC1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C2	Homo sapiens	CHEMBL3861673	cell-free format
CHEMBL3577425		IC50	=	3.0	nM	478.68	CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C	Homo sapiens	CHEMBL3580143	single protein format
CHEMBL3577439		IC50	=	4.0	nM	496.72	CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CSCCN)C(=O)O)C1)C2(C)C	Homo sapiens	CHEMBL3580143	single protein format
CHEMBL3577440		IC50	=	4.0	nM	506.69	CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1)C2(C)C	Homo sapiens	CHEMBL3580143	single protein format
CHEMBL3577435		IC50	=	4.0	nM	464.65	CC12CCC(C(NC(=O)C(CC3CCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C	Homo sapiens	CHEMBL3580143	single protein format
CHEMBL2164460		IC50	=	4.1	nM	384.38	NCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O	Homo sapiens	CHEMBL2168944	single protein format
CHEMBL4858095		IC50	=	5.0	nM	447.47	COc1ccc(-c2ccccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cn1	Homo sapiens	CHEMBL4835313	single protein format
CHEMBL4861532		IC50	=	5.0	nM	436.42	NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cncnc2)CCP1(=O)O	Homo sapiens	CHEMBL4835313	single protein format
CHEMBL245787		IC50	=	5.0	nM	239.3	N=C(N)Nc1cccc(C(CS)C(=O)O)c1	Homo sapiens	CHEMBL885908	single protein format