BDBM50130950 5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamine::5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine::5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine, 2d::CHEMBL310759

SMILES: Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1

InChI Key: InChIKey=AVRPDIOCAAWICH-UHFFFAOYSA-N

Data: 3 KI  6 IC50  1 Kd

PDB links: 1 PDB ID matches 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 10 hits for monomerid = 50130950   

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 (DHFR) (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	38	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				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	61	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 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 (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	93	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 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 (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against 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 (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against 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 (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	510	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)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	30	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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Research and Development, LLC Curated by ChEMBL					Assay Description Binding affinity to DHFR (unknown origin) by NMR analysis				J Med Chem 57: 7819-37 (2014) Article DOI: 10.1021/jm500325k BindingDB Entry DOI: 10.7270/Q2JW8GH3
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	320	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 (Homo sapiens (Human))	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.10E+3	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