3D structures mapped by conservation among orthologs

[ Domain: "Double-stranded beta-helix" // 2OG-FeII_Oxy_3 ]

 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
CHEMBL3115315		IC50	=	0.0	nM	300.34	N#Cc1cnc(-c2nc(CC(=O)N3CCC3)cs2)c(O)c1	Homo sapiens	CHEMBL3118412	cell-based format
CHEMBL2436937		IC50	=	0.0	nM	336.76	O=C(O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O	Homo sapiens	CHEMBL3118413	single protein format
CHEMBL2043325		IC50	=	0.2	nM	592.66	COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041192		IC50	=	0.2	nM	548.6	Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041193		IC50	=	0.2	nM	562.63	Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041175		IC50	=	0.2	nM	577.67	Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc4scnc4c3)cc1)C(=O)N2c1cc(O)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041169		IC50	=	0.2	nM	586.66	Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041190		IC50	=	0.2	nM	562.63	Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041185		IC50	=	0.2	nM	592.66	COc1nccnc1N1C(=O)N(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)C(=O)C12CCN(Cc1ncccc1C)CC2	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041186		IC50	=	0.2	nM	576.66	Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041184		IC50	=	0.2	nM	576.66	Cc1nccc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041182		IC50	=	0.2	nM	576.66	Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2043169		IC50	=	0.4	nM	578.63	COc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2043010		IC50	=	0.4	nM	578.63	COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3C(=O)O)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2043168		IC50	=	0.4	nM	578.63	COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041189		IC50	=	0.4	nM	548.6	Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041188		IC50	=	0.4	nM	562.63	Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ncccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2043324		IC50	=	0.4	nM	596.62	COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4F)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2043326		IC50	=	0.5	nM	592.66	COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1	Homo sapiens	CHEMBL2045986	cell-based format
CHEMBL2041178		IC50	=	0.5	nM	591.67	CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1	Homo sapiens	CHEMBL2045986	cell-based format