< Back to small molecule database

BDBM224109

E3L010544
Internal ID: BDB010544
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010544/BDB010544.sdf
Basic Properties
Compound ID
E3L010544
Internal ID
BDB010544
Molecular formula
C27H33N7O3
Molecular weight
503.607000
Exact mass
503.264488
XLogP
4.1964
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
SGLMHUIWCVZJIC-BHIYHBOVSA-N
SMILES
Cc1cccc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4C)n(C[C@H]4CC[C@H](C)CC4)c23)c1
Aliases
BDBM224109 (preferred) BDBM224109 (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:BDBM224109 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224109 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4C)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/BDB010544/BDB010544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010544/BDB010544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010544/BDB010544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010544/BDB010544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010544/BDB010544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224109 IC50 39 nM High DOI: 10.7270/Q2RF5X1F 1