< Back to small molecule database

BDBM224660

E3L010765
Internal ID: BDB010765
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010765/BDB010765.sdf
Basic Properties
Compound ID
E3L010765
Internal ID
BDB010765
Molecular formula
C30H37N7O2
Molecular weight
527.673000
Exact mass
527.300873
XLogP
5.6763
TPSA
114.5200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 4.97800000 nM
1 activity record(s) imported
InChIKey
UQSSSUWZKZIDCU-VAMGGRTRSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3(c4ccccc4)CC3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224660 (preferred) BDBM224660 (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:BDBM224660 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224660 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3(c4ccccc4)CC3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010765/BDB010765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010765/BDB010765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010765/BDB010765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010765/BDB010765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010765/BDB010765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224660 IC50 4.978 nM Very high DOI: 10.7270/Q2RF5X1F 1