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BDBM220152

E3L010053
Internal ID: BDB010053
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010053/BDB010053.sdf
Basic Properties
Compound ID
E3L010053
Internal ID
BDB010053
Molecular formula
C25H23Cl2N5O2
Molecular weight
496.398000
Exact mass
495.122880
XLogP
6.0654
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 462.00000000 nM
1 activity record(s) imported
InChIKey
BRBVLKCJQWJZKY-CQSZACIVSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM220152 (preferred) 6-{[(1r)-1-Cyclopropylethyl]amino}-7-[3,4-dichlorobenzyl)-8-(3-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM220152 (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:BDBM220152 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220152 Open - 10.7270/Q2RF5X1F
PubChem CID90325444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010053/BDB010053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010053/BDB010053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010053/BDB010053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010053/BDB010053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010053/BDB010053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220152 IC50 462 nM Moderate DOI: 10.7270/Q2RF5X1F 1