3D structures mapped by conservation among orthologs

[ Domain: "SH3" // SH3_1_1 ]

 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
CHEMBL2017556		IC50	=	0.3	nM	375.44	CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(C(F)F)sc34)[nH]c2c1	Homo sapiens	CHEMBL2020887	cell-based format
CHEMBL4203077		IC50	=	0.34	nM	586.76	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4219011		IC50	=	0.41	nM	512.64	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(NC)c4)s3)nc3ccccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4464404		IC50	=	0.5	nM	533.59	C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)c1	Homo sapiens	CHEMBL4349139	cell-based format
CHEMBL4206765		IC50	=	0.53	nM	499.6	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cc[nH]c(=O)c4)s3)nc3ccccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4214683		IC50	=	0.58	nM	498.61	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(C)n4)s3)nc3ccccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4207292		IC50	=	0.67	nM	498.61	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)c4)s3)nc3ccccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4215147		IC50	=	0.7	nM	588.73	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4216187		IC50	=	0.72	nM	502.6	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(NC)ccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4211372		IC50	=	0.81	nM	473.56	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3ccccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4202941		IC50	=	0.87	nM	571.69	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4217959		IC50	=	0.92	nM	499.6	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)n4)s3)nc3ccccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL4208358		IC50	=	0.99	nM	491.55	C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(F)ccc31)C2	Homo sapiens	CHEMBL4199503	single protein format
CHEMBL522328		IC50	=	1.0	nM	494.67	C[C@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C	Homo sapiens	CHEMBL1018826	single protein format
CHEMBL495181		IC50	=	1.0	nM	508.69	C[C@@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C	Homo sapiens	CHEMBL1018826	single protein format
CHEMBL5087453		IC50	=	1.0	nM	484.55	Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N1CCOCC1	Homo sapiens	CHEMBL5058465	single protein format
CHEMBL494993		IC50	=	1.0	nM	494.67	C[C@@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C	Homo sapiens	CHEMBL1018826	single protein format
CHEMBL493928		IC50	=	1.0	nM	492.65	CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNC3CCCCC3)ccc21	Homo sapiens	CHEMBL1018826	single protein format
CHEMBL522711		IC50	=	1.0	nM	508.69	C[C@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C	Homo sapiens	CHEMBL1018826	single protein format
CHEMBL493537		IC50	=	1.0	nM	500.63	CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNCc3ccccc3)ccc21	Homo sapiens	CHEMBL1018826	single protein format