3D structures mapped by conservation among orthologs

[ Domain: "Ribokinase-like" // PfkB ]

 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
CHEMBL330432		IC50	=	0.1	nM	410.6	NC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL643547	single protein format
CHEMBL370164		IC50	=	0.2	nM	493.95	C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL864546	single protein format
CHEMBL99707		IC50	=	0.2	nM	344.17	NC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL643547	single protein format
CHEMBL194294		IC50	=	0.3	nM	432.45	O[C@H]1[C@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)OC2(CC2)[C@H]1O	Homo sapiens	CHEMBL872316	single protein format
CHEMBL226486		IC50	=	0.4	nM	413.51	Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2s1	Homo sapiens	CHEMBL903819	single protein format
CHEMBL343247		IC50	=	0.47	nM	418.45	OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL642224	single protein format
CHEMBL100421		IC50	=	0.5	nM	402.45	C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL643544	single protein format
CHEMBL370011		IC50	=	0.5	nM	439.54	C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC/C(S)=N\C4CC4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL864546	single protein format
CHEMBL426472		IC50	=	0.5	nM	459.51	C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL864546	single protein format
CHEMBL322611		IC50	=	0.6	nM	391.17	NC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL643547	single protein format
CHEMBL200169		IC50	=	0.6	nM	445.48	O=C(CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H]1O)Nc1ccccc1	Homo sapiens	CHEMBL864546	single protein format
CHEMBL319315		IC50	=	0.8	nM	418.45	OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL643544	single protein format
CHEMBL200630		IC50	=	0.8	nM	397.44	CNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL864546	single protein format
CHEMBL436598		IC50	=	0.8	nM	402.45	C[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL642224	single protein format
CHEMBL198566		IC50	=	0.9	nM	476.49	O=C(CNc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)Nc1ccccc1	Homo sapiens	CHEMBL864546	single protein format
CHEMBL225729		IC50	=	1.0	nM	432.92	CC(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1	Homo sapiens	CHEMBL903819	single protein format
CHEMBL370218		IC50	=	1.0	nM	460.49	Cc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc4c(c3)OCCO4)c12	Homo sapiens	CHEMBL872316	single protein format
CHEMBL98551		IC50	=	1.0	nM	418.45	C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL643544	single protein format
CHEMBL225672		IC50	=	1.0	nM	393.88	COCCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1	Homo sapiens	CHEMBL903819	single protein format
CHEMBL449402		IC50	=	1.0	nM	397.44	Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2o1	Homo sapiens	CHEMBL903819	single protein format