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BDBM218374

E3L009998
Internal ID: BDB009998
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009998/BDB009998.sdf
Basic Properties
Compound ID
E3L009998
Internal ID
BDB009998
Molecular formula
C29H30ClN5O3
Molecular weight
532.044000
Exact mass
531.203718
XLogP
6.3669
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 104.00000000 nM
1 activity record(s) imported
InChIKey
LWJIQOHCKQSOSZ-GOSISDBHSA-N
SMILES
C=CCCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1
Aliases
BDBM218374 (preferred) (R)-8-(2-(but-3-en-1-yloxy)-5-methylphenyl)-7-(4-chlorobenzyl)-6-((1-cyclopropylethyl)amino)-7H-purine-2-carboxylic acid (source_name) BDBM218374 (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:BDBM218374 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218374 Open - 10.7270/Q2RF5X1F
PubChem CID90325038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009998/BDB009998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009998/BDB009998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009998/BDB009998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009998/BDB009998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009998/BDB009998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218374 IC50 104 nM Moderate DOI: 10.7270/Q2RF5X1F 1