3D structures mapped by conservation among orthologs

[ Domain: "PERK and Ire1 luminal domains" // PQQ_2 ]

 PyMOL session

[ Domain: "Nucleotidyltransferase substrate binding subunit/domain" // Ribonuc_2-5A ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL4798215		IC50	=	0.1	nM	594.65	CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)Cc3ccc(C#N)cc3)c(F)c2)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21	Homo sapiens	CHEMBL4672954	cell-based format
CHEMBL3665053		IC50	=	3.0	nM	333.39	CC(C)NC(=O)c1cccc(-c2ccc3c(C=O)c(O)ccc3c2)c1	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3917195		IC50	=	5.0	nM	364.4	CN1CCN(C(=O)c2ccc(-c3ccc4c(C=O)c(O)ccc4c3)o2)CC1	Homo sapiens	CHEMBL3887866	single protein format
CHEMBL3665060		IC50	=	5.0	nM	380.47	CN1CCN(C(=O)c2ccc(-c3ccc4c(C=O)c(O)ccc4c3)s2)CC1	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3356002		IC50	=	5.1	nM	542.65	Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1	Homo sapiens	CHEMBL3375435	single protein format
CHEMBL3665025		IC50	=	6.0	nM	361.4	COc1cc(-c2cccc(C(=O)NCc3ccccc3)c2)cc(C=O)c1O	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3356001		IC50	=	6.4	nM	556.67	Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1	Homo sapiens	CHEMBL3375435	single protein format
CHEMBL3355998		IC50	=	9.7	nM	528.62	c1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1	Homo sapiens	CHEMBL3375435	single protein format
CHEMBL3355999		IC50	=	11.0	nM	542.65	N[C@H]1CC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1	Homo sapiens	CHEMBL3375435	single protein format
CHEMBL3355993		IC50	=	14.0	nM	530.64	Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NCCN(C)C)n1	Homo sapiens	CHEMBL3375435	single protein format
CHEMBL3356003		IC50	=	14.0	nM	557.66	Cc1cc(Nc2nc3ccccc3o2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1	Homo sapiens	CHEMBL3375435	single protein format
CHEMBL3665083		IC50	=	15.0	nM	277.35	COc1cc(-c2cccs2)cc(/C=N\CCO)c1O	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3665022		IC50	=	19.0	nM	353.42	COc1cc(-c2cccc(C(=O)NC3CCCCC3)c2)cc(C=O)c1O	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3660455		IC50	=	21.0	nM	301.25	COC(=O)c1ccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cc1	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3665027		IC50	=	23.0	nM	249.27	O=Cc1c(O)ccc2cc(-c3cccnc3)ccc12	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3665082		IC50	=	23.0	nM	353.44	COc1ccc(C/N=C/c2cc(-c3cccs3)cc(OC)c2O)cc1	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL3665043		IC50	=	26.0	nM	291.31	NC(=O)c1cccc(-c2ccc3c(C=O)c(O)ccc3c2)c1	Homo sapiens	CHEMBL3705844	single protein format
CHEMBL4565193		IC50	=	27.0	nM	509.01	O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1	Homo sapiens	CHEMBL4401829	single protein format
CHEMBL3355996		IC50	=	29.0	nM	542.65	CN1CCCC(Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)C1	Homo sapiens	CHEMBL3375435	single protein format
CHEMBL3660309		IC50	=	30.0	nM	249.25	O=Cc1cc(-c2cccs2)cc([N+](=O)[O-])c1O	Homo sapiens	CHEMBL3705844	single protein format