BDBM134287 US8853228, 150

SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1

InChI Key: InChIKey=COHGVYNMDPBQFR-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 2 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 4 hits for monomerid = 134287   

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)	BDBM134287 (US8853228, 150) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	12	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) (Staphylococcus aureus)	BDBM134287 (US8853228, 150) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	12	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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM134287 (US8853228, 150) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	61	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)	BDBM134287 (US8853228, 150) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	28	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