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BDBM50503403

E3L058125
Internal ID: BDB058125
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058125/BDB058125.sdf
Basic Properties
Compound ID
E3L058125
Internal ID
BDB058125
Molecular formula
C22H23N3O3
Molecular weight
377.444000
Exact mass
377.173942
XLogP
3.0451
TPSA
67.3300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
SMABWKWHQKFGDR-UHFFFAOYSA-N
SMILES
C=CCCn1cc(-c2cccc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
Aliases
BDBM50503403 (preferred) 6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM50503403 (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:BDBM50503403 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503403 Open - 10.1021/acs.jmedchem.8b01225 PMID: 30289257
PubChem CID134821995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCCn1cc(-c2cccc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058125/BDB058125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058125/BDB058125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058125/BDB058125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058125/BDB058125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058125/BDB058125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50503403 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01225
PMID: 30289257 		1