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BDBM50503405

E3L058126
Internal ID: BDB058126
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058126/BDB058126.sdf
Basic Properties
Compound ID
E3L058126
Internal ID
BDB058126
Molecular formula
C25H29N3O2
Molecular weight
403.526000
Exact mass
403.225977
XLogP
4.9774
TPSA
58.1000
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
SDVGDLDABOUUIN-UHFFFAOYSA-N
SMILES
C=CCCn1cc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)c2cc[nH]c2c1=O
Aliases
BDBM50503405 (preferred) 3-(6-but-3-enyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N-cyclohexyl-N-methylbenzamide (source_name) BDBM50503405 (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:BDBM50503405 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503405 Open - 10.1021/acs.jmedchem.8b01225 PMID: 30289257
PubChem CID155541456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCCn1cc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)c2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058126/BDB058126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058126/BDB058126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058126/BDB058126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058126/BDB058126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058126/BDB058126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50503405 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01225
PMID: 30289257 		1