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BDBM218565

E3L010010
Internal ID: BDB010010
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010010/BDB010010.sdf
Basic Properties
Compound ID
E3L010010
Internal ID
BDB010010
Molecular formula
C34H43ClN6O5
Molecular weight
651.208000
Exact mass
650.298346
XLogP
5.7757
TPSA
123.8600
HBA / HBD
9 / 2
Rotatable bonds
18
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 667.00000000 nM
1 activity record(s) imported
InChIKey
FJXJRALJUZMHSS-HSZRJFAPSA-N
SMILES
COCCN(CCCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1)CCOC
Aliases
BDBM218565 (preferred) (r)-8-(2-(3-(Bis(2-methoxyethyl)amino) propoxy)-5-methyl-phenyl)-7-(4-chlorobenzyl)-6-((1-cyclopropylethyl)amino)-7h-purine-2-carboxylic acid (source_name) BDBM218565 (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:BDBM218565 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218565 Open - 10.7270/Q2RF5X1F
PubChem CID90317874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(CCCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1)CCOC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010010/BDB010010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010010/BDB010010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010010/BDB010010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010010/BDB010010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010010/BDB010010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218565 IC50 667 nM Moderate DOI: 10.7270/Q2RF5X1F 1