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BDBM562789

E3L026748
Internal ID: BDB026748
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026748/BDB026748.sdf
Basic Properties
Compound ID
E3L026748
Internal ID
BDB026748
Molecular formula
C29H25Cl2FN6O2
Molecular weight
579.463000
Exact mass
578.140008
XLogP
6.3112
TPSA
107.7900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 403.00000000 nM
2 activity record(s) imported
InChIKey
AYQYKRDXHPVENE-RAVGUYNFSA-N
SMILES
CCC[C@H](c1nnn[nH]1)N1C(=O)[C@H](Cc2ccc(C#N)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM562789 (preferred) 4-(((2S,5R,6S)-4-((R)-1-(1H-Tetrazol-5-yl)butyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl)methyl)-2-fluorobenzonitrile (source_name) BDBM562789 (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:BDBM562789 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562789 Open - 10.7270/Q20P1378
PubChem CID86282188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](c1nnn[nH]1)N1C(=O)[C@H](Cc2ccc(C#N)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026748/BDB026748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026748/BDB026748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026748/BDB026748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026748/BDB026748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026748/BDB026748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562789 IC50 473 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562789 IC50 403 nM Moderate DOI: 10.7270/Q20P1378 1