BDBM18046 5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, 1::5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE::5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine::5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine, 2c::CHEMBL83547::GW578

SMILES: Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1

InChI Key: InChIKey=UOJFGEAPSYQDIP-UHFFFAOYSA-N

Data: 2 KI  7 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 9 hits for monomerid = 18046   

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
Dihydrofolate reductase (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	5.5	37
Research Institute, Hospital for Sick Children					Assay Description Beta-glucocerebrosidase (GCase) activity was measured by release of 4-methylumbelliferyl fluorophore from MUClc.				Chembiochem 9: 2650-62 (2008) Article DOI: 10.1002/cbic.200800304 BindingDB Entry DOI: 10.7270/Q2JQ0ZJK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Burroughs Wellcome Company Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				J Med Chem 38: 3608-16 (1995) BindingDB Entry DOI: 10.7270/Q2V69KS6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
Burroughs Wellcome Company Curated by ChEMBL					Assay Description In vitro inhibition of human dihydrofolate reductase				J Med Chem 38: 3608-16 (1995) BindingDB Entry DOI: 10.7270/Q2V69KS6
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...				J Med Chem 44: 2928-32 (2001) Article DOI: 10.1021/jm0101444 BindingDB Entry DOI: 10.7270/Q2XW4H2K
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	6.4	30
GSK					Assay Description IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...				J Med Chem 44: 2928-32 (2001) Article DOI: 10.1021/jm0101444 BindingDB Entry DOI: 10.7270/Q2XW4H2K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair