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BDBM223752

E3L010444
Internal ID: BDB010444
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010444/BDB010444.sdf
Basic Properties
Compound ID
E3L010444
Internal ID
BDB010444
Molecular formula
C32H46N6O2
Molecular weight
546.760000
Exact mass
546.368225
XLogP
6.0584
TPSA
88.3300
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 107.00000000 nM
1 activity record(s) imported
InChIKey
SPWNJLXALPVZGR-FCBCXNLDSA-N
SMILES
C[C@@H](Nc1nc(C(C)(C)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM223752 (preferred) BDBM223752 (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:BDBM223752 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223752 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(C)(C)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010444/BDB010444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010444/BDB010444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010444/BDB010444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010444/BDB010444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010444/BDB010444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223752 IC50 107 nM Moderate DOI: 10.7270/Q2RF5X1F 1