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BDBM218426

E3L010002
Internal ID: BDB010002
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010002/BDB010002.sdf
Basic Properties
Compound ID
E3L010002
Internal ID
BDB010002
Molecular formula
C27H28ClN5O3
Molecular weight
506.006000
Exact mass
505.188067
XLogP
5.8107
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 123.00000000 nM
1 activity record(s) imported
InChIKey
HVCKZOLOACTIED-MRXNPFEDSA-N
SMILES
CCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1
Aliases
BDBM218426 (preferred) (r)-7-(4-Chlorobenzyl)-6-((1-cyclopropylethyl) amino)-8-(2-ethoxy-5-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM218426 (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:BDBM218426 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218426 Open - 10.7270/Q2RF5X1F
PubChem CID90325392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010002/BDB010002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010002/BDB010002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010002/BDB010002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010002/BDB010002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010002/BDB010002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218426 IC50 123 nM Moderate DOI: 10.7270/Q2RF5X1F 1