BDBM50031472 1,2,3-Trihydroxybenzene, XIV::CHEMBL307145::Pyrogallol (10)::benzene-1,2,3-triol::pyrogallol

SMILES: Oc1cccc(O)c1O

InChI Key: InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N

Data: 9 KI  4 IC50

PDB links: 4 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 13 hits for monomerid = 50031472   

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 4 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agri Ibrahim Çeçen University					Assay Description Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.				J Enzyme Inhib Med Chem 27: 880-5 (2012) Article DOI: 10.3109/14756366.2011.637202 BindingDB Entry DOI: 10.7270/Q2VH5MRR
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agri Ibrahim Çeçen University					Assay Description Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.				J Enzyme Inhib Med Chem 27: 880-5 (2012) Article DOI: 10.3109/14756366.2011.637202 BindingDB Entry DOI: 10.7270/Q2VH5MRR
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 6 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gumushane University Curated by ChEMBL					Assay Description Inhibition of human CA6 using 4-nitrophenylacetate substrate by esterase assay				Bioorg Med Chem Lett 21: 4259-62 (2011) Article DOI: 10.1016/j.bmcl.2011.05.071 BindingDB Entry DOI: 10.7270/Q2PC32Q0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gumushane University Curated by ChEMBL					Assay Description Inhibition of human CA2 using 4-nitrophenylacetate substrate by esterase assay				Bioorg Med Chem Lett 21: 4259-62 (2011) Article DOI: 10.1016/j.bmcl.2011.05.071 BindingDB Entry DOI: 10.7270/Q2PC32Q0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase (Dicentrarchus labrax)	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gumushane University Curated by ChEMBL					Assay Description Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by esterase assay				Bioorg Med Chem Lett 21: 4259-62 (2011) Article DOI: 10.1016/j.bmcl.2011.05.071 BindingDB Entry DOI: 10.7270/Q2PC32Q0
					More data for this Ligand-Target Pair
Carbonic anhydrase 6 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	6.83E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agri Ibrahim Çeçen University					Assay Description Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.				J Enzyme Inhib Med Chem 27: 880-5 (2012) Article DOI: 10.3109/14756366.2011.637202 BindingDB Entry DOI: 10.7270/Q2VH5MRR
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agri Ibrahim Çeçen University					Assay Description Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.				J Enzyme Inhib Med Chem 27: 880-5 (2012) Article DOI: 10.3109/14756366.2011.637202 BindingDB Entry DOI: 10.7270/Q2VH5MRR
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.41E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gumushane University Curated by ChEMBL					Assay Description Inhibition of human CA1 using 4-nitrophenylacetate substrate by esterase assay				Bioorg Med Chem Lett 21: 4259-62 (2011) Article DOI: 10.1016/j.bmcl.2011.05.071 BindingDB Entry DOI: 10.7270/Q2PC32Q0
					More data for this Ligand-Target Pair
Prolyl 4-hydroxylase subunit alpha-1 (Gallus gallus (Chicken))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu					Assay Description Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.				J Biol Chem 261: 7819-23 (1986) BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
					More data for this Ligand-Target Pair
Sucrase-isomaltase, intestinal (Rattus norvegicus (Rat))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hokkaido University Curated by ChEMBL					Assay Description Inhibition of rat intestinal sucrase				Bioorg Med Chem Lett 18: 812-5 (2008) Article DOI: 10.1016/j.bmcl.2007.11.032 BindingDB Entry DOI: 10.7270/Q2MG7QC9
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.44E+5	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of COX2				J Nat Prod 68: 985-91 (2005) Article DOI: 10.1021/np049655u BindingDB Entry DOI: 10.7270/Q27S7PN5
					More data for this Ligand-Target Pair
5-lipoxygenase (Bos taurus)	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB Reactome pathway UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Westfälische Wilhelms-Universität Münster Curated by ChEMBL					Assay Description 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)				J Med Chem 40: 3773-80 (1997) Article DOI: 10.1021/jm970292n BindingDB Entry DOI: 10.7270/Q20R9NJN
					More data for this Ligand-Target Pair
Autoinducer 2-binding periplasmic protein LuxP (Vibrio harveyi)	BDBM50031472 (1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...) Show SMILES Oc1cccc(O)c1O Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer2-mediated quorum sensing after 3 to 4 hrs				Bioorg Med Chem Lett 18: 1567-72 (2008) Article DOI: 10.1016/j.bmcl.2008.01.081 BindingDB Entry DOI: 10.7270/Q2DB81KV
					More data for this Ligand-Target Pair