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BDBM326320

E3L014341
Internal ID: BDB014341
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014341/BDB014341.sdf
Basic Properties
Compound ID
E3L014341
Internal ID
BDB014341
Molecular formula
C22H23ClN6O2
Molecular weight
438.919000
Exact mass
438.157102
XLogP
4.6247
TPSA
102.4900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
PTQIQUNEJQXQLV-MQMHXKEQSA-N
SMILES
Cc1cn(C[C@H]2CC[C@H](C)CC2)c2c(-c3cncc(Cl)c3)nc(-c3noc(=O)[nH]3)nc12
Aliases
BDBM326320 (preferred) BDBM326320 (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:BDBM326320 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326320 Open - 10.7270/Q28917Z1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn(C[C@H]2CC[C@H](C)CC2)c2c(-c3cncc(Cl)c3)nc(-c3noc(=O)[nH]3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014341/BDB014341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014341/BDB014341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014341/BDB014341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014341/BDB014341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014341/BDB014341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326320 IC50 36 nM High DOI: 10.7270/Q28917Z1 1