BDBM36302 1,4-dimethoxybenzene

SMILES: COc1ccc(OC)cc1

InChI Key: InChIKey=OHBQPCCCRFSCAX-UHFFFAOYSA-N

Data: 6 KI  1 ITC

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 = 36302   

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
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM36302 (1,4-dimethoxybenzene) Show SMILES COc1ccc(OC)cc1 Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	3.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Calgary Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 19: 1381-9 (2011) Article DOI: 10.1016/j.bmc.2011.01.016 BindingDB Entry DOI: 10.7270/Q2KS6RVD
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM36302 (1,4-dimethoxybenzene) Show SMILES COc1ccc(OC)cc1 Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	3.88E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM36302 (1,4-dimethoxybenzene) Show SMILES COc1ccc(OC)cc1 Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	4.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Calgary Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 19: 1381-9 (2011) Article DOI: 10.1016/j.bmc.2011.01.016 BindingDB Entry DOI: 10.7270/Q2KS6RVD
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM36302 (1,4-dimethoxybenzene) Show SMILES COc1ccc(OC)cc1 Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	4.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Calgary Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 19: 1381-9 (2011) Article DOI: 10.1016/j.bmc.2011.01.016 BindingDB Entry DOI: 10.7270/Q2KS6RVD
					More data for this Ligand-Target Pair
Carbonic Anhydrase XIV (Homo sapiens (Human))	BDBM36302 (1,4-dimethoxybenzene) Show SMILES COc1ccc(OC)cc1 Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	6.79E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM36302 (1,4-dimethoxybenzene) Show SMILES COc1ccc(OC)cc1 Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	8.21E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Calgary Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 19: 1381-9 (2011) Article DOI: 10.1016/j.bmc.2011.01.016 BindingDB Entry DOI: 10.7270/Q2KS6RVD
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 36302

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
BDBM36284	BDBM36302	PC cid PC sid	PC cid PC sid		-4.96	n/a	n/a	3.63	7	25
University of Cambridge					J Phys Chem B 114: 8606-15 (2010)