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BDBM50432662

E3L055895
Internal ID: BDB055895
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055895/BDB055895.sdf
Basic Properties
Compound ID
E3L055895
Internal ID
BDB055895
Molecular formula
C21H25Cl2N
Molecular weight
362.344000
Exact mass
361.136405
XLogP
6.4113
TPSA
12.0300
HBA / HBD
1 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 14100.00000000 nM
1 activity record(s) imported
InChIKey
GYVSDGRZPBXQQE-NJYVYQBISA-N
SMILES
CC(C)N[C@@H]1CC[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1
Aliases
BDBM50432662 (preferred) (1R,3R,4S)-3,4-bis(4-chlorophenyl)-N-propan-2-ylcyclohexan-1-amine (source_name) BDBM50432662 (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:BDBM50432662 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432662 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71717128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N[C@@H]1CC[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055895/BDB055895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055895/BDB055895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055895/BDB055895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055895/BDB055895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055895/BDB055895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432662 IC50 14100 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1