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BDBM218382

E3L009999
Internal ID: BDB009999
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009999/BDB009999.sdf
Basic Properties
Compound ID
E3L009999
Internal ID
BDB009999
Molecular formula
C30H34ClN5O4
Molecular weight
564.086000
Exact mass
563.229932
XLogP
6.2174
TPSA
111.3900
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
FPSYLUXVKFYGSM-LJQANCHMSA-N
SMILES
COCCCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(Cl)cc1
Aliases
BDBM218382 (preferred) (R)-7-(4-chlorobenzyl)-6-((1-cyclobutylethyl)amino)-8-(2-(3-methoxypropoxy)-5-methylphenyl)-7H-purine-2-carboxylic acid (source_name) BDBM218382 (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:BDBM218382 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218382 Open - 10.7270/Q2RF5X1F
PubChem CID90325182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009999/BDB009999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009999/BDB009999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009999/BDB009999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009999/BDB009999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009999/BDB009999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218382 IC50 49 nM High DOI: 10.7270/Q2RF5X1F 1