BindingDB PrimarySearch

BDBM23450 1-Naphthalenol::1-Naphthol::CHEMBL122617::Naphth-1-ol, 9::alpha-naphthol::naphthalen-1-ol

SMILES: Oc1cccc2ccccc12

InChI Key: InChIKey=KJCVRFUGPWSIIH-UHFFFAOYSA-N

Data: 11 IC50 1 Kd 2 ITC

PDB links: 5 PDB IDs match this monomer. 34 PDB IDs contain this monomer as substructures. 34 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 23450
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
DNA repair and recombination protein (RadA) (Pyrococcus furiosus)	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	4.30E+5	n/a	n/a	n/a	n/a	n/a
University of Cambridge					Assay Description The thermal-shift denaturation assay was performed on an iCycler iQ Real Time Detection System (BioRad) in 96-well iCycler iQ PCR plates sealed with ...				Chembiochem 14: 332-42 (2013) Article DOI: 10.1002/cbic.201200521 BindingDB Entry DOI: 10.7270/Q2QF8RHG
University of Cambridge					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclooxygenase (Bos taurus)	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
E. I. du Pont de Nemours and Company, Inc. Curated by ChEMBL					Assay Description In vitro inhibition of Prostaglandin G/H synthase in BSV cell line.				J Med Chem 33: 360-70 (1990) BindingDB Entry DOI: 10.7270/Q2513ZSJ
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against human cytochrome P450 2A6				J Med Chem 48: 440-9 (2005) Article DOI: 10.1021/jm049536b BindingDB Entry DOI: 10.7270/Q20C4WJV
University of Kuopio Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+5	n/a	n/a	n/a	n/a	n/a	n/a
Jadavpur University Curated by ChEMBL					Assay Description Inhibition of human CYP2A6				Eur J Med Chem 44: 1941-51 (2009) Article DOI: 10.1016/j.ejmech.2008.11.010 BindingDB Entry DOI: 10.7270/Q2PZ5B1Z
Jadavpur University Curated by ChEMBL					More data for this Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1 (Homo sapiens (Human))	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in estradiol 3-glucuronidation by LC-MS/MS method				Drug Metab Dispos 39: 322-9 (2011) Article DOI: 10.1124/dmd.110.035030 BindingDB Entry DOI: 10.7270/Q2PC343R
University of Minnesota Curated by ChEMBL					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Rattus norvegicus)	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (RBL) cells				Citation and Details Article DOI: 10.1007/s00044-013-0499-2 BindingDB Entry DOI: 10.7270/Q2R21496
TBA					More data for this Ligand-Target Pair
MAP kinase-activated protein kinase 2 (Homo sapiens (Human))	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Princ Curated by ChEMBL					Assay Description Inhibition of human recombinant MK2 expressed in Escherichia coli BL21(DE3) after 60 mins				J Med Chem 51: 6225-9 (2008) Article DOI: 10.1021/jm800747w BindingDB Entry DOI: 10.7270/Q2JM29GJ
Princ Curated by ChEMBL					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Rattus norvegicus)	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
E. I. du Pont de Nemours and Company, Inc. Curated by ChEMBL					Assay Description Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line				J Med Chem 33: 360-70 (1990) BindingDB Entry DOI: 10.7270/Q2513ZSJ
					More data for this Ligand-Target Pair
Cytochrome P450 2A5 (Mus musculus)	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against mouse cytochrome P450 2A5				J Med Chem 48: 440-9 (2005) Article DOI: 10.1021/jm049536b BindingDB Entry DOI: 10.7270/Q20C4WJV
University of Kuopio Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human cytochrome P450 1A2				J Med Chem 48: 3808-15 (2005) Article DOI: 10.1021/jm0489713 BindingDB Entry DOI: 10.7270/Q2R2125K
University of Kuopio Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2A5 (Mus musculus)	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
Jadavpur University Curated by ChEMBL					Assay Description Inhibition of mouse CYP2A5				Eur J Med Chem 44: 1941-51 (2009) Article DOI: 10.1016/j.ejmech.2008.11.010 BindingDB Entry DOI: 10.7270/Q2PZ5B1Z
Jadavpur University Curated by ChEMBL					More data for this Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1 (Homo sapiens (Human))	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...) Show SMILES Oc1cccc2ccccc12 Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in bilirubin glucuronidation by LC-MS/MS method				Drug Metab Dispos 39: 322-9 (2011) Article DOI: 10.1124/dmd.110.035030 BindingDB Entry DOI: 10.7270/Q2PC343R
University of Minnesota Curated by ChEMBL					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 23450
Cell (A)	Syringe (B)	Cell Links	Syringe Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Transcriptional Regulator TtgR (Pseudomonas putida)	BDBM23450 (1-Naphthalenol \| 1-Naphthol \| CHEMBL122617 \| Napht...)	GoogleScholar PDB	CHEBI KEGG MMDB PC cid PC sid PDB	-5.30	5.59	-10.9	3.83	7	30
Estacion Experimental del Zaidin		GoogleScholar PDB	CHEBI KEGG MMDB PC cid PC sid PDB	J Biol Chem 281: 7102-9 (2006)
BDBM36284	BDBM23450	PC cid PC sid	CHEBI KEGG MMDB PC cid PC sid PDB	-7.63	n/a	n/a	5.60	7	25
University of Cambridge	BDBM23450	PC cid PC sid	CHEBI KEGG MMDB PC cid PC sid PDB	J Phys Chem B 114: 8606-15 (2010)