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BDBM218578

E3L010014
Internal ID: BDB010014
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010014/BDB010014.sdf
Basic Properties
Compound ID
E3L010014
Internal ID
BDB010014
Molecular formula
C28H30ClN5O5
Molecular weight
552.031000
Exact mass
551.193547
XLogP
4.1440
TPSA
142.6200
HBA / HBD
8 / 4
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 586.00000000 nM
1 activity record(s) imported
InChIKey
ZLINCHVBRDXZJS-QRIPLOBPSA-N
SMILES
Cc1ccc(OCC(O)CO)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
Aliases
BDBM218578 (preferred) 7-(4-Chlorobenzyl)-6-(((r)-1-cyclopropylethyl)amino)-8-(2-(2,3-dihydroxypropoxy)-5-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM218578 (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:BDBM218578 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218578 Open - 10.7270/Q2RF5X1F
PubChem CID90318235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCC(O)CO)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/BDB010014/BDB010014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010014/BDB010014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010014/BDB010014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010014/BDB010014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010014/BDB010014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218578 IC50 586 nM Moderate DOI: 10.7270/Q2RF5X1F 1