BDBM50247635 CHEMBL4100002

SMILES: N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O

InChI Key: InChIKey=LPHXYQMWXFEKNM-ARTPSBNFSA-N

Data: 3 KI  1 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50247635   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Nicotinamide N-methyltransferase (NNMT) (Homo sapiens (Human))	BDBM50247635 (CHEMBL4100002) Show SMILES N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	912	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioKin Ltd. Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...				J Med Chem 62: 9837-9873 (2019) Article DOI: 10.1021/acs.jmedchem.9b01238
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT) (Homo sapiens (Human))	BDBM50247635 (CHEMBL4100002) Show SMILES N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	912	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioKin Ltd. Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...				J Med Chem 62: 9837-9873 (2019) Article DOI: 10.1021/acs.jmedchem.9b01238
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT) (Homo sapiens (Human))	BDBM50247635 (CHEMBL4100002) Show SMILES N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...				J Med Chem 62: 10783-10797 (2019) Article DOI: 10.1021/acs.jmedchem.9b01255
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT) (Homo sapiens (Human))	BDBM50247635 (CHEMBL4100002) Show SMILES N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) using nicotinamide/SAM as substrate/co-factor measured for 20 m...				J Med Chem 61: 1541-1551 (2018) BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT) (Homo sapiens (Human))	BDBM50247635 (CHEMBL4100002) Show SMILES N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	4.28E+4	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetric method				J Med Chem 61: 1541-1551 (2018) BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair