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BDBM218495

E3L010005
Internal ID: BDB010005
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010005/BDB010005.sdf
Basic Properties
Compound ID
E3L010005
Internal ID
BDB010005
Molecular formula
C27H28ClN5O4
Molecular weight
522.005000
Exact mass
521.182982
XLogP
4.7831
TPSA
122.3900
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 238.00000000 nM
1 activity record(s) imported
InChIKey
IFVSVRPPDNZZAM-MRXNPFEDSA-N
SMILES
Cc1ccc(OCCO)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
Aliases
BDBM218495 (preferred) (R)-7-(4-chlorobenzyl)-6-((1-cyclopropylethyl)amino)-8-(2-(2-hydroxyethoxy)-5-methylphenyl)-7H-purine-2-carboxylic acid (source_name) BDBM218495 (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:BDBM218495 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218495 Open - 10.7270/Q2RF5X1F
PubChem CID90325161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCO)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010005/BDB010005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010005/BDB010005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010005/BDB010005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010005/BDB010005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010005/BDB010005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218495 IC50 238 nM Moderate DOI: 10.7270/Q2RF5X1F 1