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US8618158, Ncl-00016149

E3L004491
Internal ID: BDB004491
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004491/BDB004491.sdf
Basic Properties
Compound ID
E3L004491
Internal ID
BDB004491
Molecular formula
C30H26Cl2N2O8
Molecular weight
613.450000
Exact mass
612.106621
XLogP
5.9635
TPSA
136.2800
HBA / HBD
7 / 1
Rotatable bonds
12
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
WGNURTQBXWVHDF-UHFFFAOYSA-N
SMILES
O=C(O)CCC(=O)OCC1(COC2(c3ccc(Cl)cc3)c3c(Cl)cccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1
Aliases
BDBM111568 (preferred) US8618158, Ncl-00016149 (source_name) BDBM111568 (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:BDBM111568 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111568 Open - 10.7270/Q27D2STZ
PubChem CID44551756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCC(=O)OCC1(COC2(c3ccc(Cl)cc3)c3c(Cl)cccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004491/BDB004491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004491/BDB004491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004491/BDB004491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004491/BDB004491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004491/BDB004491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111568 IC50 19 nM High DOI: 10.7270/Q27D2STZ 1