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BDBM221477

E3L010130
Internal ID: BDB010130
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010130/BDB010130.sdf
Basic Properties
Compound ID
E3L010130
Internal ID
BDB010130
Molecular formula
C22H25ClN6O3
Molecular weight
456.934000
Exact mass
456.167666
XLogP
3.2732
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 574.00000000 nM
1 activity record(s) imported
InChIKey
KHKQIUHYIGVAER-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOCC3)n(Cc3ccc(Cl)cc3)c12)C1CC1
Aliases
BDBM221477 (preferred) 7-(4-Chlorobenzyl)-6-{[(1r)-1-cyclopropylethyl]amino}-8-morpholin-4-yl-7h-purine-2-carboxylic acid (source_name) BDBM221477 (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:BDBM221477 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221477 Open - 10.7270/Q2RF5X1F
PubChem CID90318490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOCC3)n(Cc3ccc(Cl)cc3)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010130/BDB010130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010130/BDB010130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010130/BDB010130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010130/BDB010130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010130/BDB010130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221477 IC50 574 nM Moderate DOI: 10.7270/Q2RF5X1F 1