< Back to small molecule database

BDBM50448952

E3L056649
Internal ID: BDB056649
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056649/BDB056649.sdf
Basic Properties
Compound ID
E3L056649
Internal ID
BDB056649
Molecular formula
C28H35Cl2NO4
Molecular weight
520.497000
Exact mass
519.194314
XLogP
6.8613
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
OHUSWLQEUHHUIR-ZJTSJXPUSA-N
SMILES
CC[C@@H](CCC(C)(C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50448952 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50448952 (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:BDBM50448952 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50448952 Open - 10.1021/jm401753e; 10.7270/Q29022M2 PMID: 24456472
PubChem CID67999750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CCC(C)(C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056649/BDB056649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056649/BDB056649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056649/BDB056649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056649/BDB056649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056649/BDB056649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50448952 IC50 1 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50448952 IC50 4.7 nM Very high DOI: 10.1021/jm401753e
PMID: 24456472 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50448952 IC50 10 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50448952 IC50 1.4 nM Very high DOI: 10.1021/jm401753e
PMID: 24456472 		1