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BDBM170372

E3L007442
Internal ID: BDB007442
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007442/BDB007442.sdf
Basic Properties
Compound ID
E3L007442
Internal ID
BDB007442
Molecular formula
C31H38Cl2FN5O4
Molecular weight
634.580000
Exact mass
633.228488
XLogP
3.1355
TPSA
114.0100
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
WMDCDRJSVJIQDI-QQZZJUGLSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(C(=O)CO)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM170372 (preferred) BDBM170372 (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:BDBM170372 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170372 Open - 10.7270/Q2DF6Q0S
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)NCCN2CCN(C(=O)CO)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007442/BDB007442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007442/BDB007442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007442/BDB007442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007442/BDB007442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007442/BDB007442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170372 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1