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BDBM50500861

E3L057989
Internal ID: BDB057989
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057989/BDB057989.sdf
Basic Properties
Compound ID
E3L057989
Internal ID
BDB057989
Molecular formula
C34H31N3O6
Molecular weight
577.637000
Exact mass
577.221286
XLogP
7.4680
TPSA
111.9100
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
Ki unknown 301.00000000 nM
1 activity record(s) imported
InChIKey
YGMNUAIEAAWEDE-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2c(NC(=O)c3ccc(OC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
Aliases
BDBM50500861 (preferred) 5-(4-Ethoxyphenyl)-1-(4-phenoxyphenyl)-4-[(4-propan-2-yloxybenzoyl)amino]pyrazole-3-carboxylic acid (source_name) BDBM50500861 (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:BDBM50500861 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500861 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID127045715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2c(NC(=O)c3ccc(OC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057989/BDB057989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057989/BDB057989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057989/BDB057989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057989/BDB057989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057989/BDB057989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500861 Ki 301 nM Moderate DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1