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BDBM50500870

E3L057998
Internal ID: BDB057998
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057998/BDB057998.sdf
Basic Properties
Compound ID
E3L057998
Internal ID
BDB057998
Molecular formula
C20H20N2O3
Molecular weight
336.391000
Exact mass
336.147393
XLogP
4.2723
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 7420.00000000 nM
1 activity record(s) imported
InChIKey
KAOKRVGFJLGJRV-UHFFFAOYSA-N
SMILES
CC(C)COc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
Aliases
BDBM50500870 (preferred) 5-[4-(2-Methylpropoxy)phenyl]-1-phenylpyrazole-3-carboxylic acid (source_name) BDBM50500870 (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:BDBM50500870 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500870 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID127047003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057998/BDB057998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057998/BDB057998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057998/BDB057998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057998/BDB057998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057998/BDB057998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500870 Ki 7420 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1