< Back to small molecule database

BDBM215165

E3L009654
Internal ID: BDB009654
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009654/BDB009654.sdf
Basic Properties
Compound ID
E3L009654
Internal ID
BDB009654
Molecular formula
C27H29Cl2NO3
Molecular weight
486.439000
Exact mass
485.152449
XLogP
6.7202
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 390.00000000 nM
2 activity record(s) imported
InChIKey
MFOVQWVJMITBOY-GSOOEKBOSA-N
SMILES
C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(C2CC2)C2CC2)C1=O
Aliases
BDBM215165 (preferred) 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215165 (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:BDBM215165 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215165 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID117656741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(C2CC2)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009654/BDB009654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009654/BDB009654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009654/BDB009654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009654/BDB009654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009654/BDB009654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215165 IC50 390 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215165 IC50 390 nM Moderate DOI: 10.7270/Q29022M2 1