< Back to small molecule database

BDBM224246

E3L010673
Internal ID: BDB010673
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010673/BDB010673.sdf
Basic Properties
Compound ID
E3L010673
Internal ID
BDB010673
Molecular formula
C31H39N7O3
Molecular weight
557.699000
Exact mass
557.311438
XLogP
5.6215
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 5.07900000 nM
1 activity record(s) imported
InChIKey
JMCPMEGRCZVXIF-HFMPRLQTSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(C4CCCCC4)c32)CC1
Aliases
BDBM224246 (preferred) BDBM224246 (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:BDBM224246 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224246 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(C4CCCCC4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010673/BDB010673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010673/BDB010673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010673/BDB010673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010673/BDB010673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010673/BDB010673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224246 IC50 5.079 nM Very high DOI: 10.7270/Q2RF5X1F 1