< Back to small molecule database

BDBM224292

E3L010715
Internal ID: BDB010715
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010715/BDB010715.sdf
Basic Properties
Compound ID
E3L010715
Internal ID
BDB010715
Molecular formula
C26H40N6O2
Molecular weight
468.646000
Exact mass
468.321275
XLogP
5.3317
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 8.59600000 nM
1 activity record(s) imported
InChIKey
GWPRCJXFUGASJX-GUDVDZBRSA-N
SMILES
CC[C@H]1CC[C@H](Cn2c(N3CCCCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
Aliases
BDBM224292 (preferred) BDBM224292 (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:BDBM224292 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224292 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(N3CCCCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010715/BDB010715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010715/BDB010715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010715/BDB010715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010715/BDB010715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010715/BDB010715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224292 IC50 8.596 nM Very high DOI: 10.7270/Q2RF5X1F 1