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BDBM224069

E3L010504
Internal ID: BDB010504
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010504/BDB010504.sdf
Basic Properties
Compound ID
E3L010504
Internal ID
BDB010504
Molecular formula
C28H37N5O3
Molecular weight
491.636000
Exact mass
491.289640
XLogP
5.9353
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 4.96100000 nM
1 activity record(s) imported
InChIKey
KJISKSMHIVVUCY-BHIYHBOVSA-N
SMILES
COc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224069 (preferred) BDBM224069 (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:BDBM224069 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224069 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010504/BDB010504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010504/BDB010504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010504/BDB010504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010504/BDB010504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010504/BDB010504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224069 IC50 4.961 nM Very high DOI: 10.7270/Q2RF5X1F 1