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BDBM50500857

E3L057985
Internal ID: BDB057985
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057985/BDB057985.sdf
Basic Properties
Compound ID
E3L057985
Internal ID
BDB057985
Molecular formula
C25H22N2O4
Molecular weight
414.461000
Exact mass
414.157957
XLogP
5.8170
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 712.00000000 nM
1 activity record(s) imported
InChIKey
YMZIQERIFKUTOB-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
Aliases
BDBM50500857 (preferred) 1-(4-Phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid (source_name) BDBM50500857 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50500857 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500857 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID127047006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057985/BDB057985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057985/BDB057985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057985/BDB057985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057985/BDB057985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057985/BDB057985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500857 Ki 712 nM Moderate DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1