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BDBM218645

E3L010021
Internal ID: BDB010021
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010021/BDB010021.sdf
Basic Properties
Compound ID
E3L010021
Internal ID
BDB010021
Molecular formula
C28H31N5O3
Molecular weight
485.588000
Exact mass
485.242690
XLogP
5.5474
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1836.00000000 nM
1 activity record(s) imported
InChIKey
SCVFEYGYKQDRBF-GOSISDBHSA-N
SMILES
CCOc1ccccc1Cn1c(-c2cccc(C)c2)nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21
Aliases
BDBM218645 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-(2-ethoxybenzyl)-8-(3-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM218645 (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:BDBM218645 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218645 Open - 10.7270/Q2RF5X1F
PubChem CID90325052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1Cn1c(-c2cccc(C)c2)nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010021/BDB010021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010021/BDB010021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010021/BDB010021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010021/BDB010021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010021/BDB010021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218645 IC50 1836 nM Low DOI: 10.7270/Q2RF5X1F 1