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BDBM218425

E3L010001
Internal ID: BDB010001
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010001/BDB010001.sdf
Basic Properties
Compound ID
E3L010001
Internal ID
BDB010001
Molecular formula
C29H32ClN5O4
Molecular weight
550.059000
Exact mass
549.214282
XLogP
5.5633
TPSA
122.3900
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
FFIAACRUHUWRNF-GOSISDBHSA-N
SMILES
Cc1ccc(OCCCO)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(Cl)cc2)c1
Aliases
BDBM218425 (preferred) (R)-7-(4-chlorobenzyl)-6-((1-cyclobutylethyl)amino)-8-(2-(3-hydroxypropoxy)-5-methylphenyl)-7H-purine-2-carboxylic acid (source_name) BDBM218425 (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:BDBM218425 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218425 Open - 10.7270/Q2RF5X1F
PubChem CID118558588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCCO)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010001/BDB010001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010001/BDB010001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010001/BDB010001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010001/BDB010001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010001/BDB010001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218425 IC50 34 nM High DOI: 10.7270/Q2RF5X1F 1