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BDBM60495

E3L003214
Internal ID: BDB003214
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB003214/BDB003214.sdf
Basic Properties
Compound ID
E3L003214
Internal ID
BDB003214
Molecular formula
C43H50Cl2F2N4O6
Molecular weight
827.797000
Exact mass
826.307547
XLogP
8.1285
TPSA
134.8600
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
57 / 6
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
SJZZHUDRDGTEMW-KYGSIEARSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM60495 (preferred) BDBM60495 (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:BDBM60495 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM60495 Open - 10.7270/Q27S7MD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003214/BDB003214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003214/BDB003214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003214/BDB003214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003214/BDB003214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003214/BDB003214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM60495 IC50 <10000 nM Uncertain DOI: 10.7270/Q27S7MD6 1