< Back to small molecule database

BDBM223688

E3L010400
Internal ID: BDB010400
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010400/BDB010400.sdf
Basic Properties
Compound ID
E3L010400
Internal ID
BDB010400
Molecular formula
C26H38N8O3
Molecular weight
510.643000
Exact mass
510.306687
XLogP
3.8215
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
IIIHZYOKMPGCGI-YIVKDGLNSA-N
SMILES
COC1CCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1
Aliases
BDBM223688 (preferred) BDBM223688 (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:BDBM223688 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223688 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010400/BDB010400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010400/BDB010400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010400/BDB010400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010400/BDB010400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010400/BDB010400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223688 IC50 53 nM High DOI: 10.7270/Q2RF5X1F 1