3D structures mapped by conservation among orthologs

[ Domain: "Immunoglobulin/Fibronectin type III/E set domains/PapD-like" // fn3 ]

 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
CHEMBL2036807		IC50	=	0.15	nM	524.72	N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)cc3)c3cnc(NCCCc4ccccc4)nc32)CC1	Homo sapiens	CHEMBL2037930	cell-based format
CHEMBL2036806		IC50	=	0.25	nM	462.65	CCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1	Homo sapiens	CHEMBL2037930	cell-based format
CHEMBL3326004		IC50	=	0.57	nM	544.7	CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL3363336	single protein format
CHEMBL3092795		IC50	=	0.69	nM	452.65	CCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	Homo sapiens	CHEMBL3097238	single protein format
CHEMBL3092793		IC50	=	0.69	nM	481.65	CCCCNc1ncc(-c2ccc(C(=O)NC3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	Homo sapiens	CHEMBL3097238	single protein format
CHEMBL3092792		IC50	=	0.7	nM	490.63	CCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	Homo sapiens	CHEMBL3097238	single protein format
CHEMBL3326006		IC50	=	0.74	nM	476.67	CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL3363336	single protein format
CHEMBL2036805		IC50	=	0.76	nM	525.71	N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)nc3)c3cnc(NCCCc4ccccc4)nc32)CC1	Homo sapiens	CHEMBL2037930	cell-based format
CHEMBL3964573		IC50	=	0.8	nM	560.79	CN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCCCNC(=O)[C@@H](N)CCCC4)cc2)CC1	Homo sapiens	CHEMBL3865272	single protein format
CHEMBL3092797		IC50	=	0.81	nM	414.55	CCCCNc1ncc(-c2ccc(CNCCO)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	Homo sapiens	CHEMBL3097238	single protein format
CHEMBL4857351		IC50	=	0.9	nM	516.69	CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL4838702	single protein format
CHEMBL4877347		IC50	=	0.9	nM	518.71	CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL4838702	single protein format
CHEMBL495727		IC50	=	1.0	nM	381.44	O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1	Homo sapiens	CHEMBL1009901	single protein format
CHEMBL3326002		IC50	=	1.1	nM	514.65	CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL3363336	single protein format
CHEMBL3092790		IC50	=	1.1	nM	474.6	CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	Homo sapiens	CHEMBL3097238	single protein format
CHEMBL4866538		IC50	=	1.2	nM	504.68	CCCCNc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL4838702	single protein format
CHEMBL4862333		IC50	=	1.2	nM	504.68	CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL4838702	single protein format
CHEMBL4289301		IC50	=	1.2	nM	463.63	CCC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCNCC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1	Homo sapiens	CHEMBL4276332	single protein format
CHEMBL3326007		IC50	=	1.3	nM	488.68	CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1	Homo sapiens	CHEMBL3363336	single protein format
CHEMBL3092796		IC50	=	1.3	nM	410.57	CCCCNc1ncc(-c2ccc(CNC3CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	Homo sapiens	CHEMBL3097238	single protein format