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BDBM220108

E3L010037
Internal ID: BDB010037
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010037/BDB010037.sdf
Basic Properties
Compound ID
E3L010037
Internal ID
BDB010037
Molecular formula
C27H29N5O3
Molecular weight
471.561000
Exact mass
471.227040
XLogP
5.1573
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 582.00000000 nM
1 activity record(s) imported
InChIKey
ZBSNSHYAYWFGHV-QGZVFWFLSA-N
SMILES
COc1ccc(Cn2c(-c3cccc(C)c3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)cc1
Aliases
BDBM220108 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-(4-methoxybenzyl)-8-(3-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM220108 (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:BDBM220108 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220108 Open - 10.7270/Q2RF5X1F
PubChem CID90324976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2c(-c3cccc(C)c3)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/BDB010037/BDB010037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010037/BDB010037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010037/BDB010037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010037/BDB010037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010037/BDB010037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220108 IC50 582 nM Moderate DOI: 10.7270/Q2RF5X1F 1