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BDBM223628

E3L010346
Internal ID: BDB010346
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010346/BDB010346.sdf
Basic Properties
Compound ID
E3L010346
Internal ID
BDB010346
Molecular formula
C28H44N6O2
Molecular weight
496.700000
Exact mass
496.352575
XLogP
5.9662
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3.30900000 nM
1 activity record(s) imported
InChIKey
KIDCBBFKBGIRJO-ILTMHZNQSA-N
SMILES
CC(C)C1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223628 (preferred) BDBM223628 (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:BDBM223628 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223628 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010346/BDB010346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010346/BDB010346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010346/BDB010346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010346/BDB010346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010346/BDB010346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223628 IC50 3.309 nM Very high DOI: 10.7270/Q2RF5X1F 1