3D structures mapped by conservation among orthologs

[ Domain: "Ankyrin repeat" // Ank_2 ]

 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
CHEMBL2323962		IC50	=	0.001	nM	469.55	COc1ccc(CN2C[C@@]3(CCC[C@](CC#N)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1	Homo sapiens	CHEMBL2327244	single protein format
CHEMBL2323960		IC50	=	0.001	nM	479.38	N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(Cc3cccc(Br)c3)C(=O)O4)c2c1	Homo sapiens	CHEMBL2327244	single protein format
CHEMBL2323961		IC50	=	0.001	nM	432.5	C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(Cc3ccccc3F)C(=O)O2)C1	Homo sapiens	CHEMBL2327244	single protein format
CHEMBL4096902		IC50	=	0.18	nM	529.66	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C#N)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL4101768		IC50	=	0.19	nM	588.64	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5COCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL4066531		IC50	=	0.21	nM	583.54	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(Br)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL3941914		IC50	=	0.22	nM	572.64	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL3855632	single protein format
CHEMBL4456312		IC50	=	0.3	nM	490.39	N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CN)C2)c(Cl)c1	Homo sapiens	CHEMBL4384769	cell-based format
CHEMBL3971502		IC50	=	0.3	nM	539.09	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(Cl)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL3855632	single protein format
CHEMBL4077638		IC50	=	0.31	nM	522.64	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(F)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL3984947		IC50	=	0.36	nM	536.61	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4C/C(=N/OCC(F)(F)F)C5)cn3)n2)s1	Homo sapiens	CHEMBL3855632	single protein format
CHEMBL4078117		IC50	=	0.39	nM	582.74	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(S(C)(=O)=O)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL4547537		IC50	=	0.5	nM	491.38	N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@](O)(CN)C2)c(Cl)c1	Homo sapiens	CHEMBL4384769	cell-based format
CHEMBL4095552		IC50	=	0.5	nM	504.65	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncccn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL4461475		IC50	=	0.5	nM	491.38	N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@@](O)(CN)C2)c(Cl)c1	Homo sapiens	CHEMBL4384769	cell-based format
CHEMBL4469630		IC50	=	0.5	nM	394.52	CC(C)(C)CN1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O	Homo sapiens	CHEMBL4307491	cell-based format
CHEMBL3933401		IC50	=	0.57	nM	526.57	COC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)nc2)C(C(F)(F)F)C1	Homo sapiens	CHEMBL3855632	single protein format
CHEMBL4060956		IC50	=	0.62	nM	560.63	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL4062935		IC50	=	0.65	nM	534.67	Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(CO)cn4)C5)cn3)n2)s1	Homo sapiens	CHEMBL4050581	cell-based format
CHEMBL4459940		IC50	=	0.85	nM	540.54	Cc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cc1.Cl.Cl	Homo sapiens	CHEMBL4387487	cell-based format