3D structures mapped by conservation among orthologs

[ Domain: "S-adenosyl-L-methionine-dependent methyltransferases" // NNMT_PNMT_TEMT ]

 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
CHEMBL5194905		IC50	=	1.1	nM	592.15	Cc1ccc2c(c1)cc([C@H]1C[C@H](n3nc(C)cc3CN)CN1C(=O)c1cnc3[nH]c(C)cc3c1)n2Cc1ccc(Cl)cc1	Homo sapiens	CHEMBL5141755	cell-based format
CHEMBL5189197		IC50	=	3.7	nM	508.54	N#Cc1ccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1	Homo sapiens	CHEMBL5098418	single protein format
CHEMBL4445337		IC50	=	10.0	nM	524.54	NC(=O)c1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1	Homo sapiens	CHEMBL5098418	single protein format
CHEMBL5173204		IC50	=	10.0	nM	528.53	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC=Cc2ccc([N+](=O)[O-])cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL5098418	single protein format
CHEMBL5172454		IC50	=	13.0	nM	526.55	NC(=O)c1cccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1	Homo sapiens	CHEMBL5098418	single protein format
CHEMBL5187248		IC50	=	16.0	nM	564.09	Cc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1	Homo sapiens	CHEMBL5141755	cell-based format
CHEMBL5220024		IC50	=	20.0	nM	191.23	C[C@H]1Nc2ncc(C(N)=O)cc2[C@@H]1C	Homo sapiens	CHEMBL5217943	single protein format
CHEMBL5437399		IC50	=	29.0	nM	560.84	CC(=O)N(CC#Cc1ccc(Br)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL5364219	cell-based format
CHEMBL5220590		IC50	=	42.0	nM	177.21	C[C@@H]1Cc2cc(C(N)=O)cnc2N1	Homo sapiens	CHEMBL5217943	single protein format
CHEMBL5220889		IC50	=	43.0	nM	191.23	Cc1c(C(N)=O)cnc2c1C[C@@H](C)N2	Homo sapiens	CHEMBL5217943	single protein format
CHEMBL5220955		IC50	=	48.0	nM	211.65	C[C@@H]1Cc2c(ncc(C(N)=O)c2Cl)N1	Homo sapiens	CHEMBL5217943	single protein format
CHEMBL5420435		IC50	=	49.0	nM	481.94	CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL5364219	cell-based format
CHEMBL5407922		IC50	=	53.0	nM	495.97	CC(=O)N(CC#Cc1ccc(C)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL5364219	cell-based format
CHEMBL5182376		IC50	=	54.0	nM	510.56	N#Cc1ccc(CCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1	Homo sapiens	CHEMBL5098418	single protein format
CHEMBL4788121		IC50	=	57.0	nM	339.42	CC(C)(F)CCCNc1ncc(C(N)=O)c(N[C@@H](CO)C2CC2)n1	Homo sapiens	CHEMBL4714713	single protein format
CHEMBL5196219		IC50	=	61.0	nM	562.43	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc(Br)cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL5098418	single protein format
CHEMBL5175456		IC50	=	69.0	nM	506.52	N#Cc1ccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1	Homo sapiens	CHEMBL5098418	single protein format
CHEMBL5403173		IC50	=	73.0	nM	499.93	CC(=O)N(CC#Cc1ccc(F)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL5364219	cell-based format
CHEMBL4791213		IC50	=	74.0	nM	325.39	CC(C)(F)CCCNc1ncc(C(N)=O)c(NC2(CO)CC2)n1	Homo sapiens	CHEMBL4714713	single protein format
CHEMBL5401131		IC50	=	81.0	nM	497.94	CC(=O)N(CC#Cc1ccc(O)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL5364219	cell-based format