3D structures mapped by conservation among orthologs

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

 PyMOL session

[ Domain: "SH3" // SH3_1 ]

 PyMOL session

[ Domain: "SH2" // SH2 ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 PyMOL session

[ Domain: "Btk/CHORD zinc fingers" // BTK ]

 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
CHEMBL5174021		IC50	=	0.0	nM	540.6	CC(C)(N)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	Homo sapiens	CHEMBL5104905	single protein format
CHEMBL4113670		IC50	=	0.058	nM	549.56	C[C@@H]1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL4648442		IC50	=	0.07	nM	356.4	C#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1	Homo sapiens	CHEMBL4616764	single protein format
CHEMBL4113445		IC50	=	0.075	nM	551.53	Nc1nccn2c([C@@H]3CC[C@H]4CCOC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL4240879		IC50	=	0.079	nM	467.59	C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C	Homo sapiens	CHEMBL4235696	assay format
CHEMBL4109744		IC50	=	0.081	nM	551.53	Nc1nccn2c([C@@H]3CC[C@H]4C[C@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL4749037		IC50	=	0.083	nM	537.5	Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL4727415	cell-based format
CHEMBL4109282		IC50	=	0.083	nM	555.49	Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL3938520		IC50	=	0.085	nM	549.56	C[C@H]1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL4279353		IC50	=	0.09	nM	474.61	C=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2	Homo sapiens	CHEMBL4264696	assay format
CHEMBL3652654		IC50	=	0.09	nM	585.64	CN1CCn2nc(Nc3nn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)cc2C1	Homo sapiens	CHEMBL3705288	single protein format
CHEMBL4109792		IC50	=	0.092	nM	564.57	CN1CC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL3924979		IC50	=	0.095	nM	567.55	Nc1nccn2c([C@H]3CC[C@@H]4CCCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL4108545		IC50	=	0.096	nM	569.52	C[C@H]1OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@@H]12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL4276669		IC50	=	0.1	nM	378.44	C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(C(N)=O)c(Nc2ccc(C)nc2)n1	Homo sapiens	CHEMBL4264696	assay format
CHEMBL4097957		IC50	=	0.1	nM	522.49	Nc1nccn2c([C@H]3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL3999900	cell-based format
CHEMBL4079005		IC50	=	0.1	nM	562.48	Nc1nccn2c(C34C5C6C3C3C4C5C63C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL3999900	cell-based format
CHEMBL4074833		IC50	=	0.1	nM	552.56	C[C@]1(C(=O)O)CCC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1	Homo sapiens	CHEMBL3999900	cell-based format
CHEMBL4106978		IC50	=	0.1	nM	535.53	Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL3889266	cell-based format
CHEMBL4108563		IC50	=	0.11	nM	553.52	Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL3889266	cell-based format