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
CHEMBL287837		IC50	=	10.0	nM	202.08	Clc1ccc2c(c1Cl)CNCC2	Homo sapiens	CHEMBL759756	single protein format
CHEMBL175519		IC50	=	28.0	nM	338.35	O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2	Homo sapiens	CHEMBL958732	single protein format
CHEMBL536247		IC50	=	80.0	nM	503.13	Cl.Cl.Clc1ccc2c(c1Cl)CN(CCN1CCc3ccc(Cl)c(Cl)c3C1)CC2	Homo sapiens	CHEMBL759755	single protein format
CHEMBL356439		IC50	=	100.0	nM	236.53	Clc1cc2c(c(Cl)c1Cl)CNCC2	Homo sapiens	CHEMBL759756	single protein format
CHEMBL556970		IC50	=	100.0	nM	531.18	Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2	Homo sapiens	CHEMBL759755	single protein format
CHEMBL149816		IC50	=	200.0	nM	270.97	Clc1c(Cl)c(Cl)c2c(c1Cl)CCNC2	Homo sapiens	CHEMBL759756	single protein format
CHEMBL149023		IC50	=	200.0	nM	167.64	Clc1ccc2c(c1)CNCC2	Homo sapiens	CHEMBL759756	single protein format
CHEMBL146188		IC50	=	200.0	nM	167.64	Clc1cccc2c1CNCC2	Homo sapiens	CHEMBL759756	single protein format
CHEMBL149535		IC50	=	300.0	nM	236.53	Clc1cc(Cl)c2c(c1Cl)CNCC2	Homo sapiens	CHEMBL759754	single protein format
CHEMBL535579		IC50	=	300.0	nM	517.16	Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2	Homo sapiens	CHEMBL759755	single protein format
CHEMBL13165		IC50	=	600.0	nM	176.05	NCc1cccc(Cl)c1Cl	Homo sapiens	CHEMBL759757	single protein format
CHEMBL535351		IC50	=	1000.0	nM	559.24	Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCCCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2	Homo sapiens	CHEMBL759755	single protein format
CHEMBL4764318		Ki	=	2.1	nM	485.61	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4705014	assay format
CHEMBL287837		Ki	=	3.0	nM	202.08	Clc1ccc2c(c1Cl)CNCC2	Homo sapiens	CHEMBL759765	single protein format
CHEMBL541797		Ki	=	3.0	nM	238.54	Cl.Clc1ccc2c(c1Cl)CNCC2	Homo sapiens	CHEMBL759764	single protein format
CHEMBL4751862		Ki	=	3.2	nM	506.03	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4705014	assay format
CHEMBL4782649		Ki	=	3.3	nM	520.06	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4705014	assay format
CHEMBL4760727		Ki	=	3.5	nM	530.61	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4705014	assay format
CHEMBL4800292		Ki	=	3.8	nM	516.58	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4705014	assay format
CHEMBL4754656		Ki	=	3.9	nM	499.64	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4705014	assay format