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BDBM50382115

E3L054625
Internal ID: BDB054625
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB054625/BDB054625.sdf
Basic Properties
Compound ID
E3L054625
Internal ID
BDB054625
Molecular formula
C22H22ClN3
Molecular weight
363.892000
Exact mass
363.150225
XLogP
6.3979
TPSA
33.6100
HBA / HBD
1 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
KQWCRTLKSSPIOZ-UHFFFAOYSA-N
SMILES
CC(C)CCn1cnc(-c2ccccc2)c1-c1c[nH]c2cc(Cl)ccc12
Aliases
BDBM50382115 (preferred) 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole (source_name) BDBM50382115 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50382115 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382115 Open - 10.1016/j.bmcl.2012.03.083 PMID: 22507962
PubChem CID66561791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCn1cnc(-c2ccccc2)c1-c1c[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054625/BDB054625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054625/BDB054625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054625/BDB054625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054625/BDB054625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054625/BDB054625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50382115 IC50 18000 nM Low DOI: 10.1016/j.bmcl.2012.03.083
PMID: 22507962 		1