3D structures mapped by conservation among orthologs

[ Domain: "PH domain-like" // PH ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 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
CHEMBL3701767		IC50	=	0.26	nM	466.54	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(C(N)=O)cc3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701740		IC50	=	0.27	nM	509.61	COc1cc(OC)c2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(O)(C4CC4)C3)cc2)c1-c1ccccc1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701766		IC50	=	0.28	nM	480.57	CNC(=O)c1ccc2c(c1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701717		IC50	=	0.29	nM	467.54	NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701737		IC50	=	0.3	nM	484.0	NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(Cl)c3-4)cc2)CC(O)(C2CC2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701769		IC50	=	0.31	nM	494.6	CCNC(=O)c1ccc2c(c1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701762		IC50	=	0.32	nM	489.58	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(-c5ccn[nH]5)cc3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701732		IC50	=	0.35	nM	479.58	COc1cccc2c1-c1nc(-c3ccc(C4(N)CC(O)(C5CC5)C4)cc3)c(-c3ccccc3)n1CO2	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701776		IC50	=	0.4	nM	466.54	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cc(C(N)=O)ccc3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701775		IC50	=	0.4	nM	510.59	CCONC(=O)c1ccc2c(c1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701763		IC50	=	0.42	nM	489.58	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(-c5cn[nH]c5)cc3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701749		IC50	=	0.48	nM	450.54	NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cnccc3-4)cc2)CC(O)(C2CC2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701770		IC50	=	0.49	nM	480.57	CNC(=O)c1ccc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c1-c1ccccc1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701718		IC50	=	0.5	nM	441.51	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701773		IC50	=	0.53	nM	510.59	CCONC(=O)c1ccc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c1-c1ccccc1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL4441825		IC50	=	0.54	nM	499.35	Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl	Homo sapiens	CHEMBL4407364	single protein format
CHEMBL3701758		IC50	=	0.55	nM	453.54	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(CO)cc3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701774		IC50	=	0.57	nM	510.59	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(C(=O)NCCO)cc3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701734		IC50	=	0.6	nM	479.58	COc1ccc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(O)(C4CC4)C3)cc2)c1-c1ccccc1	Homo sapiens	CHEMBL3708023	cell-based format
CHEMBL3701772		IC50	=	0.7	nM	510.59	CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cc(C(=O)NCCO)ccc3-4)cc2)C1	Homo sapiens	CHEMBL3708023	cell-based format