< Back to small molecule database

BDBM50500873

E3L058001
Internal ID: BDB058001
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058001/BDB058001.sdf
Basic Properties
Compound ID
E3L058001
Internal ID
BDB058001
Molecular formula
C32H30N2O4
Molecular weight
506.602000
Exact mass
506.220557
XLogP
6.7465
TPSA
95.0500
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 24300.00000000 nM
1 activity record(s) imported
InChIKey
OIVMGNAHDAEBBY-MUGXBBEHSA-N
SMILES
Cc1ccc(/N=c2\c3ccc(C)cc3n(C(=O)c3ccc(C(C)(C)C)cc3)c3c(O)c(O)c(O)cc23)cc1
Aliases
BDBM50500873 (preferred) BDBM50500873 (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:BDBM50500873 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500873 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(/N=c2\c3ccc(C)cc3n(C(=O)c3ccc(C(C)(C)C)cc3)c3c(O)c(O)c(O)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058001/BDB058001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058001/BDB058001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058001/BDB058001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058001/BDB058001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058001/BDB058001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500873 Ki 24300 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1