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BDBM215119

E3L009609
Internal ID: BDB009609
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009609/BDB009609.sdf
Basic Properties
Compound ID
E3L009609
Internal ID
BDB009609
Molecular formula
C29H34Cl2N2O4
Molecular weight
545.507000
Exact mass
544.189563
XLogP
5.6440
TPSA
70.0800
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
BENOPIDNRZOGJZ-ONDZYYNLSA-N
SMILES
O=C(O)C[C@@]1(CCN2CCOCC2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM215119 (preferred) 2-((3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-3-(2-morpholinoethyl)-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM215119 (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:BDBM215119 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215119 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@]1(CCN2CCOCC2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009609/BDB009609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009609/BDB009609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009609/BDB009609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009609/BDB009609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009609/BDB009609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215119 IC50 130 nM Moderate DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215119 IC50 130 nM Moderate DOI: 10.7270/Q20P1232 1