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BDBM215200

E3L009686
Internal ID: BDB009686
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009686/BDB009686.sdf
Basic Properties
Compound ID
E3L009686
Internal ID
BDB009686
Molecular formula
C27H24ClN5O2S
Molecular weight
518.042000
Exact mass
517.133924
XLogP
6.7084
TPSA
92.9300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 7.20000000 nM
1 activity record(s) imported
InChIKey
RAIMRPLLCLCEHV-OAHLLOKOSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc4sccc4c3)n(Cc3ccc(Cl)cc3)c12)C1CCC1
Aliases
BDBM215200 (preferred) 8-(1-Benzo-thiophen-5-yl)-7-(4-chloro-benzyl)-6-{[(1r)-1-cyclobutyl-ethyl]amino}-7h-purine-2-carboxylic acid (source_name) BDBM215200 (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:BDBM215200 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215200 Open - 10.7270/Q2RF5X1F
PubChem CID90320170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc4sccc4c3)n(Cc3ccc(Cl)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009686/BDB009686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009686/BDB009686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009686/BDB009686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009686/BDB009686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009686/BDB009686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215200 IC50 7.2 nM Very high DOI: 10.7270/Q2RF5X1F 1