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BDBM50459799

E3L056977
Internal ID: BDB056977
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056977/BDB056977.sdf
Basic Properties
Compound ID
E3L056977
Internal ID
BDB056977
Molecular formula
C25H31N3O6
Molecular weight
469.538000
Exact mass
469.221286
XLogP
2.6108
TPSA
106.2000
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
Kd unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
LQHWWGHAUAZICR-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCCN2CCNCC2)c(C(=O)OC)c1
Aliases
BDBM50459799 (preferred) Methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate (source_name) BDBM50459799 (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:BDBM50459799 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459799 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID118626453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCCN2CCNCC2)c(C(=O)OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056977/BDB056977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056977/BDB056977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056977/BDB056977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056977/BDB056977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056977/BDB056977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459799 Kd 1400 nM Low DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1