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BDBM50397771

E3L055050
Internal ID: BDB055050
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055050/BDB055050.sdf
Basic Properties
Compound ID
E3L055050
Internal ID
BDB055050
Molecular formula
C28H33Cl2NO5
Molecular weight
534.480000
Exact mass
533.173579
XLogP
6.6519
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 3
Activity summary
Kd unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
BTIJKFCQUAULPU-YEPCPMPXSA-N
SMILES
CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50397771 (preferred) 2-((3R,5R,6S)-1-((S)-1-tert-butoxy-1-oxobutan-2-yl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM50397771 (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:BDBM50397771 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50397771 Open - 10.7270/Q20P1232; 10.1021/jm300354j PMID: 22524527
PubChem CID56591154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C(=O)OC(C)(C)C)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/BDB055050/BDB055050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055050/BDB055050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055050/BDB055050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055050/BDB055050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055050/BDB055050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50397771 IC50 2 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50397771 IC50 20 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50397771 Kd 1 nM Very high DOI: 10.1021/jm300354j
PMID: 22524527 		1