< Back to small molecule database

BDBM223651

E3L010367
Internal ID: BDB010367
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010367/BDB010367.sdf
Basic Properties
Compound ID
E3L010367
Internal ID
BDB010367
Molecular formula
C27H37N9O3
Molecular weight
535.653000
Exact mass
535.301936
XLogP
4.5292
TPSA
143.7900
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
UJQDUUVAPBSTEN-KBAYOESNSA-N
SMILES
Cc1cc(CN(C)c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)on1
Aliases
BDBM223651 (preferred) BDBM223651 (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:BDBM223651 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223651 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN(C)c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010367/BDB010367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010367/BDB010367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010367/BDB010367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010367/BDB010367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010367/BDB010367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223651 IC50 13 nM High DOI: 10.7270/Q2RF5X1F 1