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BDBM50553558

E3L060427
Internal ID: BDB060427
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060427/BDB060427.sdf
Basic Properties
Compound ID
E3L060427
Internal ID
BDB060427
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 2300.00000000 nM
1 activity record(s) imported
InChIKey
WENGLDAJAKSTJM-UHFFFAOYSA-N
SMILES
COC(=O)N1CCCc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc21
Aliases
BDBM50553558 (preferred) 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (source_name) BDBM50553558 (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:BDBM50553558 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553558 Open - 10.1016/j.bmcl.2020.127480 PMID: 32882416
PubChem CID162658899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCCc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060427/BDB060427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060427/BDB060427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060427/BDB060427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060427/BDB060427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060427/BDB060427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50553558 IC50 2300 nM Low DOI: 10.1016/j.bmcl.2020.127480
PMID: 32882416 		1