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6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

E3L059632
Internal ID: BDB059632
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB059632/BDB059632.sdf
Basic Properties
Compound ID
E3L059632
Internal ID
BDB059632
Molecular formula
C8H8N2O
Molecular weight
148.165000
Exact mass
148.063663
XLogP
0.8666
TPSA
37.7900
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 11800.00000000 nM
2 activity record(s) imported
InChIKey
ZLKWLYKVKAVOMD-UHFFFAOYSA-N
SMILES
Cn1ccc2cc[nH]c2c1=O
Aliases
BDBM50532325 (preferred) 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM50532325 (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:BDBM50532325 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532325 Open - 10.1021/acs.jmedchem.6b00264 PMID: 27219867
PubChem CID638578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059632/BDB059632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059632/BDB059632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059632/BDB059632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059632/BDB059632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059632/BDB059632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50532325 IC50 11800 nM Low DOI: 10.1021/acs.jmedchem.6b00264
PMID: 27219867 		2 source records