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BDBM50562130

E3L060628
Internal ID: BDB060628
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060628/BDB060628.sdf
Basic Properties
Compound ID
E3L060628
Internal ID
BDB060628
Molecular formula
C19H22N2O5
Molecular weight
358.394000
Exact mass
358.152872
XLogP
2.8111
TPSA
95.9400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
KPFUFQIEFZZIBO-UHFFFAOYSA-N
SMILES
COC(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(=O)O)ccc21
Aliases
BDBM50562130 (preferred) 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (source_name) BDBM50562130 (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:BDBM50562130 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562130 Open - 10.1016/j.ejmech.2020.112861; 10.1021/acs.jmedchem.2c01638 PMID: 33045661; 36695774
PubChem CID5312017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060628/BDB060628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060628/BDB060628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060628/BDB060628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060628/BDB060628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060628/BDB060628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50562130 IC50 2500 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50562130 IC50 2500 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1