BDBM18045 5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE::5-(phenylsulfanyl)quinazoline-2,4-diamine::GW997

SMILES: Nc1nc(N)c2c(Sc3ccccc3)cccc2n1

InChI Key: InChIKey=BUFDQCGCADQQQY-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer. 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain 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 4 hits for monomerid = 18045   

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) (Candida albicans)	BDBM18045 (5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(phe...) Show SMILES Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 Show InChI InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	34	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 (Homo sapiens (Human))	BDBM18045 (5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(phe...) Show SMILES Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 Show InChI InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	620	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 (DHFR) (Candida albicans)	BDBM18045 (5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(phe...) Show SMILES Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 Show InChI InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	34	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))	BDBM18045 (5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(phe...) Show SMILES Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 Show InChI InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	620	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