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BDBM224129

E3L010564
Internal ID: BDB010564
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010564/BDB010564.sdf
Basic Properties
Compound ID
E3L010564
Internal ID
BDB010564
Molecular formula
C27H30ClN7O5
Molecular weight
568.034000
Exact mass
567.199695
XLogP
3.6945
TPSA
141.2600
HBA / HBD
10 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
DVTVICCVSWWGAJ-BXWFABGCSA-N
SMILES
COC(=O)[C@@H]1COCCN1c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224129 (preferred) BDBM224129 (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:BDBM224129 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224129 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H]1COCCN1c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010564/BDB010564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010564/BDB010564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010564/BDB010564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010564/BDB010564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010564/BDB010564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224129 IC50 88 nM High DOI: 10.7270/Q2RF5X1F 1