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BDBM50503402

E3L058124
Internal ID: BDB058124
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058124/BDB058124.sdf
Basic Properties
Compound ID
E3L058124
Internal ID
BDB058124
Molecular formula
C22H25N3O2
Molecular weight
363.461000
Exact mass
363.194677
XLogP
4.0547
TPSA
58.1000
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
WEIQLZUSEUMRIG-UHFFFAOYSA-N
SMILES
C=CCCn1cc(-c2cccc(C(=O)N(CC)CC)c2)c2cc[nH]c2c1=O
Aliases
BDBM50503402 (preferred) 3-(6-but-3-enyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-diethylbenzamide (source_name) BDBM50503402 (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:BDBM50503402 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503402 Open - 10.1021/acs.jmedchem.8b01225 PMID: 30289257
PubChem CID155532286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCCn1cc(-c2cccc(C(=O)N(CC)CC)c2)c2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058124/BDB058124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058124/BDB058124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058124/BDB058124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058124/BDB058124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058124/BDB058124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50503402 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01225
PMID: 30289257 		1