3D structures mapped by conservation among orthologs

[ Domain: "Immunoglobulin/Fibronectin type III/E set domains/PapD-like" // TIG_3 ]

 PyMOL session

[ Domain: "7-bladed" // Sema_2 ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 PyMOL session

[ Domain: "Trefoil/Plexin domain-like" // PSI_1 ]

 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
CHEMBL5421161		IC50	=	0.48	nM	596.62	CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1	Homo sapiens	CHEMBL5369206	cell-based format
CHEMBL3545307		IC50	=	1.2	nM	552.54	Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1	Homo sapiens	CHEMBL4330214	single protein format
CHEMBL460702		IC50	=	1.8	nM	512.9	CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1	Homo sapiens	CHEMBL957100	single protein format
CHEMBL4753082		IC50	=	1.8	nM	498.87	COc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1	Homo sapiens	CHEMBL4686622	single protein format
CHEMBL2143592		IC50	<	3.0	nM	468.85	Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl	Homo sapiens	CHEMBL3767453	single protein format
CHEMBL3899652		IC50	=	4.3	nM	512.42	O=C1NCc2c(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)ccnc2N1	Homo sapiens	CHEMBL3888135	single protein format
CHEMBL1802829		IC50	=	7.0	nM	409.47	CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	Homo sapiens	CHEMBL2327589	single protein format
CHEMBL2323775		IC50	=	7.0	nM	471.54	Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1	Homo sapiens	CHEMBL2327589	single protein format
CHEMBL1822792		IC50	=	7.0	nM	495.56	CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	Homo sapiens	CHEMBL1804190	single protein format
CHEMBL5404435		IC50	=	9.0	nM	599.62	CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1	Homo sapiens	CHEMBL5369204	single protein format
CHEMBL445799		IC50	=	9.0	nM	556.59	COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1	Homo sapiens	CHEMBL5369204	single protein format
CHEMBL3931180		IC50	=	10.0	nM	458.45	Cc1c(C(=O)Nc2ccc(Oc3ccnc4c3CNC(=O)N4)c(F)c2)cnn1-c1ccccc1	Homo sapiens	CHEMBL3888135	single protein format
CHEMBL3582033		IC50	=	10.0	nM	577.56	Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1	Homo sapiens	CHEMBL3585031	cell-based format
CHEMBL460472		IC50	=	10.0	nM	539.59	COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1	Homo sapiens	CHEMBL2032459	single protein format
CHEMBL2031893		IC50	=	10.0	nM	528.54	COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC	Homo sapiens	CHEMBL2032459	single protein format
CHEMBL3582034		IC50	=	13.0	nM	578.55	Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ncn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1	Homo sapiens	CHEMBL3585031	cell-based format
CHEMBL3608551		IC50	=	14.0	nM	587.64	Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5cccnc5)cc4F)c3s2)c1	Homo sapiens	CHEMBL3610848	single protein format
CHEMBL2032274		IC50	=	14.0	nM	490.44	Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL2034273	single protein format
CHEMBL3582035		IC50	=	17.0	nM	579.54	Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5nnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1	Homo sapiens	CHEMBL3585031	cell-based format
CHEMBL4779315		IC50	=	18.64	nM	550.56	COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccc(F)cc4)C(C)(C)C)cc3F)c2cc1OC	Homo sapiens	CHEMBL4686391	single protein format