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Diphenylurea

IC50: 93 nM human-EPHX2

General

Type : Urea derivative

Chemical_Nomenclature : 1,3-diphenylurea

Canonical SMILES : C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2

InChI : InChI=1S\/C13H12N2O\/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12\/h1-10H,(H2,14,15,16)

InChIKey : GWEHVDNNLFDJLR-UHFFFAOYSA-N

Other name(s) : BSU,1,3-Diphenylurea,N,N'-Diphenylurea,CARBANILIDE,Diphenylcarbamide,CHEBI:41320,CHEMBL354676

MW : 212.24

Formula : C13H12N2O

CAS_number : 102-07-8

PubChem : 7595

UniChem : GWEHVDNNLFDJLR-UHFFFAOYSA-N

Target

Families : Diphenylurea ligand of proteins in family
Epoxide_hydrolase

Protein :
myctu-ephB myct3-g7cf24 human-EPHX2

References (4)

Title : The crystal structure of mycobacterial epoxide hydrolase A - Schulz_2020_Sci.Rep_10_16539
Author(s) : Schulz EC , Henderson SR , Illarionov B , Crosskey T , Southall SM , Krichel B , Uetrecht C , Fischer M , Wilmanns M
Ref : Sci Rep , 10 :16539 , 2020
Abstract : Schulz_2020_Sci.Rep_10_16539
ESTHER : Schulz_2020_Sci.Rep_10_16539
PubMedSearch : Schulz_2020_Sci.Rep_10_16539
PubMedID: 33024154
Gene_locus related to this paper: myct3-g7cf24

Title : Successful generation of structural information for fragment-based drug discovery - Oster_2015_Drug.Discov.Today_20_1104
Author(s) : Oster L , Tapani S , Xue Y , Kack H
Ref : Drug Discov Today , 20 :1104 , 2015
Abstract : Oster_2015_Drug.Discov.Today_20_1104
ESTHER : Oster_2015_Drug.Discov.Today_20_1104
PubMedSearch : Oster_2015_Drug.Discov.Today_20_1104
PubMedID: 25931264
Gene_locus related to this paper: human-EPHX2

Title : The molecular structure of epoxide hydrolase B from Mycobacterium tuberculosis and its complex with a urea-based inhibitor - Biswal_2008_J.Mol.Biol_381_897
Author(s) : Biswal BK , Morisseau C , Garen G , Cherney MM , Garen C , Niu C , Hammock BD , James MN
Ref : Journal of Molecular Biology , 381 :897 , 2008
Abstract : Biswal_2008_J.Mol.Biol_381_897
ESTHER : Biswal_2008_J.Mol.Biol_381_897
PubMedSearch : Biswal_2008_J.Mol.Biol_381_897
PubMedID: 18585390
Gene_locus related to this paper: myctu-ephB

Title : Cloning, expression, purification, crystallization and preliminary X-ray studies of epoxide hydrolases A and B from Mycobacterium tuberculosis - Biswal_2006_Acta.Crystallogr.Sect.F.Struct.Biol.Cryst.Commun_62_136
Author(s) : Biswal BK , Garen G , Cherney MM , Garen C , James MN
Ref : Acta Crystallographica Sect F Struct Biol Cryst Commun , 62 :136 , 2006
Abstract : Biswal_2006_Acta.Crystallogr.Sect.F.Struct.Biol.Cryst.Commun_62_136
ESTHER : Biswal_2006_Acta.Crystallogr.Sect.F.Struct.Biol.Cryst.Commun_62_136
PubMedSearch : Biswal_2006_Acta.Crystallogr.Sect.F.Struct.Biol.Cryst.Commun_62_136
PubMedID: 16511284
Gene_locus related to this paper: myctu-ephB 
Array
(
    [id] => 3870
    [inhibitor] => Diphenylurea
    [type] => Array
        (
            [0] => Urea derivative
        )

    [other_name] => Array
        (
            [0] => BSU
            [1] => 1,3-Diphenylurea
            [2] => N,N'-Diphenylurea
            [3] => CARBANILIDE
            [4] => Diphenylcarbamide
            [5] => CHEBI:41320
            [6] => CHEMBL354676
        )

    [chemical_nomenclature] => 1,3-diphenylurea
    [formula] => C13H12N2O
    [cas_number] => 102-07-8
    [mw] => 212.24
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Biswal_2008_J.Mol.Biol_381_897 || Oster_2015_Drug.Discov.Today_20_1104 || Schulz_2020_Sci.Rep_10_16539 || Biswal_2006_Acta.Crystallogr.Sect.F.Struct.Biol.Cryst.Commun_62_136
    [comment] => IC50: 93  nM human-EPHX2
    [gene_locus] => myctu-ephB || myct3-g7cf24 || human-EPHX2
    [kin_inhibitor] => 
    [cid] => 7595
    [family] => Epoxide_hydrolase
    [inchikey] => GWEHVDNNLFDJLR-UHFFFAOYSA-N
    [canonicalsmiles] => C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2
    [inchi] => InChI=1S\/C13H12N2O\/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12\/h1-10H,(H2,14,15,16)
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)