BDBM50429697 CHEMBL2335419

SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1

InChI Key: InChIKey=KEPLBUUTAQCZOE-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 6 PDB IDs match 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 6 hits for monomerid = 50429697   

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) (Staphylococcus aureus)	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (DHFR) (Streptococcus pyogenes)	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR				Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate Reductase (DHFR) (Staphylococcus aureus)	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of human DHFR				Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair				3D Structure (crystal)