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BDBM50559313

E3L060577
Internal ID: BDB060577
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060577/BDB060577.sdf
Basic Properties
Compound ID
E3L060577
Internal ID
BDB060577
Molecular formula
C12H16N2O2
Molecular weight
220.272000
Exact mass
220.121178
XLogP
1.5918
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 28900.00000000 nM
1 activity record(s) imported
InChIKey
PZYBAQLWKWXUON-UHFFFAOYSA-N
SMILES
CNC(=O)c1[nH]c(C)c2c1CCCCC2=O
Aliases
BDBM50559313 (preferred) N,3-dimethyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide (source_name) BDBM50559313 (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:BDBM50559313 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50559313 Open - 10.1016/j.ejmech.2023.115139 PMID: 36736153
PubChem CID153617028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1[nH]c(C)c2c1CCCCC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060577/BDB060577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060577/BDB060577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060577/BDB060577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060577/BDB060577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060577/BDB060577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50559313 Kd 28900 nM Low DOI: 10.1016/j.ejmech.2023.115139
PMID: 36736153 		1