3D structures mapped by conservation among orthologs

[ Domain: "HD-domain/PDEase-like" // PDEase_I ]

 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
CHEMBL206968		IC50	=	0.1	nM	564.67	Cc1cc(C(=O)N(Cc2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)no1	Homo sapiens	CHEMBL866914	single protein format
CHEMBL1830646		IC50	=	0.1	nM	450.59	CC(C)Nc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2	Homo sapiens	CHEMBL1833212	single protein format
CHEMBL382168		IC50	=	0.1	nM	540.69	CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1	Homo sapiens	CHEMBL866914	single protein format
CHEMBL380321		IC50	=	0.1	nM	574.71	CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1	Homo sapiens	CHEMBL866914	single protein format
CHEMBL377709		IC50	=	0.1	nM	593.77	CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1	Homo sapiens	CHEMBL866914	single protein format
CHEMBL196969		IC50	=	0.19	nM	510.68	CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1	Homo sapiens	CHEMBL860122	single protein format
CHEMBL1223687		IC50	=	0.2	nM	435.43	O=C(O)Cc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1	Homo sapiens	CHEMBL1226046	single protein format
CHEMBL197392		IC50	=	0.2	nM	518.68	Cc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1	Homo sapiens	CHEMBL860122	single protein format
CHEMBL381681		IC50	=	0.2	nM	509.63	Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1	Homo sapiens	CHEMBL860122	single protein format
CHEMBL193240		IC50	=	0.27	nM	403.21	O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1	Homo sapiens	CHEMBL1833212	single protein format
CHEMBL593656		IC50	=	0.3	nM	512.05	COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl	Homo sapiens	CHEMBL1041602	cell-based format
CHEMBL209295		IC50	=	0.3	nM	541.67	CC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1	Homo sapiens	CHEMBL866914	single protein format
CHEMBL383225		IC50	=	0.3	nM	559.69	CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1	Homo sapiens	CHEMBL866914	single protein format
CHEMBL1801156		IC50	=	0.35	nM	479.54	O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O	Homo sapiens	CHEMBL1805699	single protein format
CHEMBL3113734		IC50	=	0.38	nM	499.49	Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1	Homo sapiens	CHEMBL4725677	single protein format
CHEMBL199015		IC50	=	0.4	nM	570.46	[O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1	Homo sapiens	CHEMBL860122	single protein format
CHEMBL1830643		IC50	=	0.4	nM	438.58	CC(C)Nc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2	Homo sapiens	CHEMBL1833212	single protein format
CHEMBL1224717		IC50	=	0.4	nM	413.47	COC(=O)Cc1ccc(OCc2cc(-c3cccc(OC)c3)c3ncccc3c2)cc1	Homo sapiens	CHEMBL1226046	single protein format
CHEMBL594108		IC50	=	0.4	nM	406.49	COc1ccc(C2=NN(C/C=C/Cn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	Homo sapiens	CHEMBL1041602	cell-based format
CHEMBL1801161		IC50	=	0.46	nM	483.5	O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O	Homo sapiens	CHEMBL1805699	single protein format