3D structures mapped by conservation among orthologs

[ Domain: "PK beta-barrel domain-like" // PK_2nd ]

 PyMOL session

[ Domain: "TIM barrels" // PK_1st ]

 PyMOL session

[ Domain: "PK C-terminal domain-like" // PK_C ]

 PyMOL session

 [ Alpha Fold Model ] (go)

 Known binders annotated in ChEMBL

 IC50 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
CHEMBL5429790		IC50	=	120.0	nM	405.38	O=S(=O)(Nc1ccc(O)c(O)c1)c1cc(O)c(O)cc1-c1ccc(O)c(O)c1	Homo sapiens	CHEMBL5336017	cell-based format
CHEMBL5204170		IC50	=	150.0	nM	388.4	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N1CCNCC1)c(O)c2O	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL5209097		IC50	=	160.0	nM	431.42	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N1CCCC(C(=O)O)C1)c(O)c2O	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL175336		IC50	=	200.0	nM	342.26	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL5176753		IC50	=	200.0	nM	377.33	O=C(O)CNS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL5208105		IC50	=	200.0	nM	562.51	O=C(O)CC(O)(CC(=O)N1CCN(S(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)CC1)C(=O)O	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL5181251		IC50	=	300.0	nM	511.46	O=C(O)Cc1ccc(CNS(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1C(=O)O	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL5204537		IC50	=	550.0	nM	561.53	O=C(O)CC[C@H](NC(=O)N1CCN(S(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)CC1)C(=O)O	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL5188496		IC50	=	700.0	nM	491.43	O=C(O)CNC(=O)CNC(=O)CNS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	Homo sapiens	CHEMBL5135563	single protein format
CHEMBL5183208		IC50	=	900.0	nM	407.36	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N[C@@H](CO)C(=O)O)c(O)c2O	Homo sapiens	CHEMBL5135563	single protein format