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BDBM215112

E3L009602
Internal ID: BDB009602
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009602/BDB009602.sdf
Basic Properties
Compound ID
E3L009602
Internal ID
BDB009602
Molecular formula
C22H22Cl2O3S
Molecular weight
437.388000
Exact mass
436.066671
XLogP
6.4023
TPSA
54.3700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
WBLNZNLNJKBWNZ-IIVKEMRBSA-N
SMILES
O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)s2)C(CC2CC2)C1=O
Aliases
BDBM215112 (preferred) 2-[(1R,4R,5S)-5-(3-chlorophenyl)-4-(5-chlorothiophen-2-yl)-3-(cyclopropylmethyl)-2-oxocyclohexyl]acetic acid (source_name) BDBM215112 (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:BDBM215112 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215112 Open - 10.7270/Q29022M2
PubChem CID117656721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)s2)C(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009602/BDB009602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009602/BDB009602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009602/BDB009602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009602/BDB009602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009602/BDB009602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215112 IC50 430 nM Moderate DOI: 10.7270/Q29022M2 1