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BDBM170304

E3L007384
Internal ID: BDB007384
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007384/BDB007384.sdf
Basic Properties
Compound ID
E3L007384
Internal ID
BDB007384
Molecular formula
C32H37Cl2FN4O5
Molecular weight
647.575000
Exact mass
646.212504
XLogP
4.5515
TPSA
116.8400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
44 / 5
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
GAWPYTPNGOIQDW-ODXNXTLBSA-N
SMILES
CC(=O)OC(C)(C)C(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
Aliases
BDBM170304 (preferred) BDBM170304 (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:BDBM170304 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170304 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OC(C)(C)C(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007384/BDB007384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007384/BDB007384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007384/BDB007384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007384/BDB007384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007384/BDB007384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170304 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1