Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM18044'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydrofolate reductase (Escherichia coli)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Dissociation rate constant of compound for wild type Escherichia coli dihydrofolate reductase				J Med Chem 35: 2912-5 (1992) BindingDB Entry DOI: 10.7270/Q20Z728B
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	243	n/a	n/a	n/a	n/a	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Dissociation rate constant of compound for wild type Escherichia coli dihydrofolate reductase				J Med Chem 35: 2912-5 (1992) BindingDB Entry DOI: 10.7270/Q20Z728B
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Dissociation rate constant of compound for mutant T46S Escherichia coli dihydrofolate reductase				J Med Chem 35: 2912-5 (1992) BindingDB Entry DOI: 10.7270/Q20Z728B
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	6.60E+3	n/a	n/a	n/a	7.0	25
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)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	2.90E+3	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 6				J Med Chem 31: 129-37 (1988) BindingDB Entry DOI: 10.7270/Q2MP53VF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	6.20E+3	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)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	2.60E+3	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 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)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	210	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
Dihydrofolate reductase (Escherichia coli)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	240	n/a	n/a	n/a	8.5	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Dissociation 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)	BDBM18044 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...) Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27| Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Pennsylvania State University Curated by ChEMBL					Assay Description Thermodynamic dissociation constant of compound for mutant T46N E. coli dihydrofolate reductase				J Med Chem 35: 2912-5 (1992) BindingDB Entry DOI: 10.7270/Q20Z728B
					More data for this Ligand-Target Pair