< Back to small molecule database

BDBM224084

E3L010519
Internal ID: BDB010519
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010519/BDB010519.sdf
Basic Properties
Compound ID
E3L010519
Internal ID
BDB010519
Molecular formula
C26H31N7O3
Molecular weight
489.580000
Exact mass
489.248838
XLogP
3.8079
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 563.00000000 nM
1 activity record(s) imported
InChIKey
PMFDZQKXJZFHFW-SAABIXHNSA-N
SMILES
Cc1cccc(-c2nc(-c3n[nH]c(=O)o3)nc3nc(N4CCOCC4)n(C[C@H]4CC[C@H](C)CC4)c23)c1
Aliases
BDBM224084 (preferred) BDBM224084 (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:BDBM224084 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224084 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc(-c3n[nH]c(=O)o3)nc3nc(N4CCOCC4)n(C[C@H]4CC[C@H](C)CC4)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010519/BDB010519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010519/BDB010519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010519/BDB010519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010519/BDB010519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010519/BDB010519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224084 IC50 563 nM Moderate DOI: 10.7270/Q2RF5X1F 1