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BDBM224296

E3L010719
Internal ID: BDB010719
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010719/BDB010719.sdf
Basic Properties
Compound ID
E3L010719
Internal ID
BDB010719
Molecular formula
C32H42N8O3
Molecular weight
586.741000
Exact mass
586.337987
XLogP
5.5644
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 3.85900000 nM
1 activity record(s) imported
InChIKey
IAVUGSNLLWBTTK-XAISMOLKSA-N
SMILES
CC[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
Aliases
BDBM224296 (preferred) BDBM224296 (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:BDBM224296 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224296 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010719/BDB010719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010719/BDB010719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010719/BDB010719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010719/BDB010719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010719/BDB010719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224296 IC50 3.859 nM Very high DOI: 10.7270/Q2RF5X1F 1