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BDBM220147

E3L010048
Internal ID: BDB010048
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010048/BDB010048.sdf
Basic Properties
Compound ID
E3L010048
Internal ID
BDB010048
Molecular formula
C26H26ClN5O2
Molecular weight
475.980000
Exact mass
475.177503
XLogP
5.4363
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1418.00000000 nM
1 activity record(s) imported
InChIKey
SKISAOSYNJACFF-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N(C)C(C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
Aliases
BDBM220147 (preferred) 7-(4-Chlorobenzyl)-6-[(1-cyclopropylethyl)(methyl) amino]-8-(3-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM220147 (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:BDBM220147 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220147 Open - 10.7270/Q2RF5X1F
PubChem CID90317608 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)C(C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010048/BDB010048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010048/BDB010048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010048/BDB010048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010048/BDB010048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010048/BDB010048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220147 IC50 1418 nM Low DOI: 10.7270/Q2RF5X1F 1