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BDBM321443

E3L014299
Internal ID: BDB014299
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014299/BDB014299.sdf
Basic Properties
Compound ID
E3L014299
Internal ID
BDB014299
Molecular formula
C19H19N3O2
Molecular weight
321.380000
Exact mass
321.147727
XLogP
2.8844
TPSA
58.1000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 20000.00000000 nM
2 activity record(s) imported
InChIKey
SPSRAFOXVSNAJA-UHFFFAOYSA-N
SMILES
C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
Aliases
BDBM321443 (preferred) N,N-dimethyl-3-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide (source_name) BDBM321443 (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:BDBM321443 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM321443 Open - 10.1021/acs.jmedchem.6b00264 PMID: 27219867
PubChem CID121335281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014299/BDB014299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014299/BDB014299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014299/BDB014299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014299/BDB014299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014299/BDB014299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM321443 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.6b00264
PMID: 27219867 		2 source records