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Mdm2-IN-21

E3L055962
Internal ID: BDB055962
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055962/BDB055962.sdf
Basic Properties
Compound ID
E3L055962
Internal ID
BDB055962
Molecular formula
C34H40Cl2N4O2
Molecular weight
607.626000
Exact mass
606.252832
XLogP
7.6078
TPSA
57.1700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
HPHUDNTXCKTLNK-SZAHLOSFSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNCC1
Aliases
BDBM50434292 (preferred) Mdm2-IN-21 (source_name) BDBM50434292 (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:BDBM50434292 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434292 Open - 10.1021/ml4000657 PMID: 24900694
PubChem CID17754546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055962/BDB055962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055962/BDB055962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055962/BDB055962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055962/BDB055962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055962/BDB055962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434292 IC50 30 nM High DOI: 10.1021/ml4000657
PMID: 24900694 		1