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BDBM215072

E3L009563
Internal ID: BDB009563
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009563/BDB009563.sdf
Basic Properties
Compound ID
E3L009563
Internal ID
BDB009563
Molecular formula
C25H27Cl2F3N2O3
Molecular weight
531.402000
Exact mass
530.135083
XLogP
6.0720
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
ILPFCHRCQXZKKV-WJBHACNQSA-N
SMILES
CC[C@@H](CNCC(F)(F)F)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215072 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-[(2S)-1-(2,2,2-trifluoroethylamino)butan-2-yl]piperidin-3-yl]acetic acid (source_name) BDBM215072 (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:BDBM215072 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215072 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CNCC(F)(F)F)N1C(=O)[C@@H](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/BDB009563/BDB009563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009563/BDB009563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009563/BDB009563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009563/BDB009563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009563/BDB009563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215072 IC50 170 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215072 IC50 170 nM Moderate DOI: 10.7270/Q29022M2 1