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BDBM511309

E3L020980
Internal ID: BDB020980
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020980/BDB020980.sdf
Basic Properties
Compound ID
E3L020980
Internal ID
BDB020980
Molecular formula
C13H9I2N3O2
Molecular weight
493.042000
Exact mass
492.878423
XLogP
2.3885
TPSA
55.2000
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
QMIZYTBRGFOAJK-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)N1CCn1cnc(I)c1I
Aliases
BDBM511309 (preferred) 2-(2-(4,5-Diiodo-1H-imidazol-1-yl)ethyl)isoindoline-1,3-dione (source_name) BDBM511309 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511309 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511309 Open - 10.7270/Q2CC13VN
PubChem CID139530312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)N1CCn1cnc(I)c1I keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020980/BDB020980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020980/BDB020980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020980/BDB020980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020980/BDB020980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020980/BDB020980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511309 IC50 197 nM Moderate DOI: 10.7270/Q2CC13VN 1