BDBM50422885 CHEMBL2364573::NADPH

SMILES: NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O

InChI Key: InChIKey=XJLXINKUBYWONI-DQQFMEOOSA-N

Data: 7 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 7 hits for monomerid = 50422885   

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
Ketopantoate reductase (Escherichia coli (strain K12))	BDBM50422885 (CHEMBL2364573 | NADPH) Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a
University Chemical Laboratory Curated by ChEMBL					Assay Description Binding affinity to Escherichia coli KPR				J Med Chem 49: 4992-5000 (2006) Article DOI: 10.1021/jm060490r BindingDB Entry DOI: 10.7270/Q28S4QQN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50422885 (CHEMBL2364573 | NADPH) Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	300	n/a	n/a	n/a	8.5	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7				J Med Chem 31: 129-37 (1988) BindingDB Entry DOI: 10.7270/Q2MP53VF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50422885 (CHEMBL2364573 | NADPH) Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	490	n/a	n/a	n/a	8.5	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Association constant (Kon) at Phe-31 of dihydrofolate reductase (DHFR)				J Med Chem 31: 129-37 (1988) BindingDB Entry DOI: 10.7270/Q2MP53VF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50422885 (CHEMBL2364573 | NADPH) Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	380	n/a	n/a	n/a	7.0	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Association constant at Val-31(Kon) of dihydrofolate reductase (DHFR)				J Med Chem 31: 129-37 (1988) BindingDB Entry DOI: 10.7270/Q2MP53VF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50422885 (CHEMBL2364573 | NADPH) Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	400	n/a	n/a	n/a	8.5	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 8.5				J Med Chem 31: 129-37 (1988) BindingDB Entry DOI: 10.7270/Q2MP53VF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50422885 (CHEMBL2364573 | NADPH) Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	220	n/a	n/a	n/a	7.0	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Association constant(Kon) at Tyr-31 of dihydrofolate reductase (DHFR)				J Med Chem 31: 129-37 (1988) BindingDB Entry DOI: 10.7270/Q2MP53VF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50422885 (CHEMBL2364573 | NADPH) Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	340	n/a	n/a	n/a	7.0	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7				J Med Chem 31: 129-37 (1988) BindingDB Entry DOI: 10.7270/Q2MP53VF
					More data for this Ligand-Target Pair