3D structures mapped by conservation among orthologs

[ Domain: "ARM repeat" // Mad3_BUB1_I ]

 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
CHEMBL4632740		IC50	=	0.1	nM	592.63	COc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1	Homo sapiens	CHEMBL4620770	assay format
CHEMBL4636046		IC50	=	0.15	nM	592.63	COc1cc(C(=O)N2C[C@@H]3C[C@H]2CO3)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1	Homo sapiens	CHEMBL4620770	assay format
CHEMBL3961628		IC50	=	0.2	nM	510.52	Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4O)cc32)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL3928754		IC50	=	0.2	nM	532.59	Cc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL3951371		IC50	=	0.2	nM	479.51	Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cc32)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL4642174		IC50	=	0.2	nM	493.53	Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(Cc4ccccc4)cn23)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL4620769	assay format
CHEMBL3965128		IC50	=	0.3	nM	484.48	CNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4O)cc32)cc1C	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL3354568		IC50	=	0.3	nM	557.55	Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(C)(O)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3377244	single protein format
CHEMBL4303241		IC50	=	0.34	nM	559.62	COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1	Homo sapiens	CHEMBL4349566	single protein format
CHEMBL3923628		IC50	=	0.4	nM	528.51	COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL3912382		IC50	=	0.4	nM	544.63	COc1ccc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL3932181		IC50	=	0.4	nM	514.6	Cc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4)cc32)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL3354567		IC50	=	0.4	nM	555.53	COc1ccc(C(=O)c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F	Homo sapiens	CHEMBL3377244	single protein format
CHEMBL3918586		IC50	=	0.4	nM	528.51	Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4O)cc32)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL3818646		IC50	=	0.4	nM	534.57	Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3821249	single protein format
CHEMBL4645348		IC50	=	0.5	nM	498.59	Cc1cc(-c2cnc3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nn23)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL4620769	assay format
CHEMBL4642491		IC50	=	0.5	nM	582.61	COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1	Homo sapiens	CHEMBL4620770	assay format
CHEMBL3941964		IC50	=	0.5	nM	530.5	Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3888715	single protein format
CHEMBL4632416		IC50	=	0.5	nM	553.56	C=C(c1ccc(OC)c(F)c1)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1	Homo sapiens	CHEMBL4620769	assay format
CHEMBL3916360		IC50	=	0.5	nM	494.52	Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cc32)ccc1C(=O)NC1CC1	Homo sapiens	CHEMBL3888715	single protein format