3D structures mapped by conservation among orthologs

[ Domain: "winged" // crvDNA_42K ]

 PyMOL session

[ Domain: "Creatinase/aminopeptidase" // Peptidase_M24 ]

 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
CHEMBL176975		IC50	=	0.39	nM	325.41	CO[C@@H]1[C@H](OC(N)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	Homo sapiens	CHEMBL716777	single protein format
CHEMBL562231		IC50	=	0.4	nM	296.36	CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C	Homo sapiens	CHEMBL1027137	single protein format
CHEMBL368349		IC50	=	0.43	nM	387.86	CO[C@@H]1[C@H](OC(=O)NC(=O)Cl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	Homo sapiens	CHEMBL716777	single protein format
CHEMBL172123		IC50	=	0.51	nM	324.42	CO[C@@H]1[C@H](OC(C)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	Homo sapiens	CHEMBL716777	single protein format
CHEMBL367938		IC50	=	0.8	nM	451.61	CCN1CCN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](/C(C)=N/OCC3CCCCC3)[C@@H]2OC)CC1	Homo sapiens	CHEMBL716777	single protein format
CHEMBL137766		IC50	=	0.96	nM	502.6	COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(OC)c1OC	Homo sapiens	CHEMBL4349223	single protein format
CHEMBL32838		IC50	=	1.0	nM	458.55	CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	Homo sapiens	CHEMBL709685	single protein format
CHEMBL424278		IC50	=	1.0	nM	401.89	CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	Homo sapiens	CHEMBL910328	single protein format
CHEMBL174250		IC50	=	1.2	nM	347.41	CO[C@@H]1[C@H](OC(C)=O)CC[C@]2(CO2)[C@H]1/C(C)=N/OCc1ccccc1	Homo sapiens	CHEMBL716777	single protein format
CHEMBL172883		IC50	=	1.2	nM	348.4	CO[C@@H]1[C@H](OC(N)=O)CC[C@]2(CO2)[C@H]1/C(C)=N/OCc1ccccc1	Homo sapiens	CHEMBL716777	single protein format
CHEMBL3973816		IC50	=	1.46	nM	429.4	O=c1c2cn[nH]c2c2ccc(-c3cccnc3N3CCC(O)C3)cc2n1CC(F)(F)F	Homo sapiens	CHEMBL3887429	single protein format
CHEMBL369152		IC50	=	1.7	nM	309.41	CO[C@@H]1[C@H](OC(N)=O)CC[C@]2(CO2)[C@H]1/C(C)=C/CC=C(C)C	Homo sapiens	CHEMBL716777	single protein format
CHEMBL3930227		IC50	=	2.13	nM	427.43	O=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCNCC4)cc3)cc2n1CC(F)(F)F	Homo sapiens	CHEMBL3887429	single protein format
CHEMBL3798615		IC50	=	3.0	nM	288.23	N#Cc1cncc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c1	Homo sapiens	CHEMBL3802682	cell-based format
CHEMBL3935543		IC50	=	3.06	nM	428.42	O=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCNCC4)nc3)cc2n1CC(F)(F)F	Homo sapiens	CHEMBL3887429	single protein format
CHEMBL3917406		IC50	=	3.45	nM	445.42	O=c1c2cn[nH]c2c2ccc(-c3cccnc3N3CCC(F)CC3)cc2n1CC(F)(F)F	Homo sapiens	CHEMBL3887429	single protein format
CHEMBL3958170		IC50	=	3.87	nM	387.37	CN(C)c1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1	Homo sapiens	CHEMBL3887429	single protein format
CHEMBL3944602		IC50	=	3.94	nM	441.46	CN1CCN(c2ccc(-c3ccc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)cc2)CC1	Homo sapiens	CHEMBL3887429	single protein format
CHEMBL3798871		IC50	=	4.0	nM	367.3	O=C(NCCO)c1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(F)c1	Homo sapiens	CHEMBL3802682	cell-based format
CHEMBL3798727		IC50	=	4.0	nM	302.26	FC(F)(F)c1cc(-c2ccc3nccn3c2)c2cn[nH]c2c1	Homo sapiens	CHEMBL3802682	cell-based format