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BDBM215117

E3L009607
Internal ID: BDB009607
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009607/BDB009607.sdf
Basic Properties
Compound ID
E3L009607
Internal ID
BDB009607
Molecular formula
C28H33Cl2NO4
Molecular weight
518.481000
Exact mass
517.178664
XLogP
6.7368
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
ZGGWLUDQFJLUIH-RHLQLYSGSA-N
SMILES
CC[C@@H](COCC1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215117 (preferred) 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215117 (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:BDBM215117 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215117 Open - 10.7270/Q29022M2
PubChem CID117656734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](COCC1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009607/BDB009607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009607/BDB009607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009607/BDB009607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009607/BDB009607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009607/BDB009607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215117 IC50 30 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215117 IC50 2 nM Very high DOI: 10.7270/Q29022M2 1