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BDBM215443

E3L009923
Internal ID: BDB009923
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009923/BDB009923.sdf
Basic Properties
Compound ID
E3L009923
Internal ID
BDB009923
Molecular formula
C25H27Cl2NO3
Molecular weight
460.401000
Exact mass
459.136799
XLogP
6.3283
TPSA
38.7700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1.80000000 nM
2 activity record(s) imported
InChIKey
PJVZSNYUBWTHII-JINHIYLYSA-N
SMILES
CC[C@H]1[C@H](C)O[C@]23OC(=O)C[C@@]2(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N13
Aliases
BDBM215443 (preferred) (1S,3S,4S,6S,7R,9R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-4-ethyl-3,9-dimethyl-2,12-dioxa-5-azatricyclo[7.3.0.01,5]dodecan-11-one (source_name) BDBM215443 (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:BDBM215443 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215443 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1[C@H](C)O[C@]23OC(=O)C[C@@]2(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N13 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009923/BDB009923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009923/BDB009923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009923/BDB009923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009923/BDB009923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009923/BDB009923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215443 IC50 1.8 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215443 IC50 1.8 nM Very high DOI: 10.7270/Q29022M2 1