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BDBM50503400

E3L058122
Internal ID: BDB058122
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058122/BDB058122.sdf
Basic Properties
Compound ID
E3L058122
Internal ID
BDB058122
Molecular formula
C22H23N3O2
Molecular weight
361.445000
Exact mass
361.179027
XLogP
3.8087
TPSA
58.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
XQHRNYHJMOIHEB-UHFFFAOYSA-N
SMILES
C=CCCn1cc(-c2cccc(C(=O)N3CCCC3)c2)c2cc[nH]c2c1=O
Aliases
BDBM50503400 (preferred) 6-but-3-enyl-4-[3-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM50503400 (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:BDBM50503400 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503400 Open - 10.1021/acs.jmedchem.8b01225 PMID: 30289257
PubChem CID155540785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCCn1cc(-c2cccc(C(=O)N3CCCC3)c2)c2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058122/BDB058122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058122/BDB058122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058122/BDB058122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058122/BDB058122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058122/BDB058122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50503400 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01225
PMID: 30289257 		1