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BDBM254023

E3L012072
Internal ID: BDB012072
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB012072/BDB012072.sdf
Basic Properties
Compound ID
E3L012072
Internal ID
BDB012072
Molecular formula
C31H28Cl2F2N4O4
Molecular weight
629.491000
Exact mass
628.145567
XLogP
5.3326
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 7.20000000 nM
1 activity record(s) imported
InChIKey
GQORJGJPBDYZJA-QTCVMIJUSA-N
SMILES
COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC2(CF)CC2)C2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM254023 (preferred) BDBM254023 (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:BDBM254023 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM254023 Open - 10.7270/Q2930W6W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC2(CF)CC2)C2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012072/BDB012072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012072/BDB012072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012072/BDB012072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012072/BDB012072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012072/BDB012072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM254023 IC50 7.2 nM Very high DOI: 10.7270/Q2930W6W 1