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BDBM50459795

E3L056973
Internal ID: BDB056973
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056973/BDB056973.sdf
Basic Properties
Compound ID
E3L056973
Internal ID
BDB056973
Molecular formula
C21H18N6O3S
Molecular weight
434.481000
Exact mass
434.116109
XLogP
3.8438
TPSA
122.7500
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
BCRZPXIIINLQPD-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(-c2cscn2)cc(-c2nn[nH]n2)c1
Aliases
BDBM50459795 (preferred) N-(5-acetyl-2-ethoxyphenyl)-3-(2H-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide (source_name) BDBM50459795 (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:BDBM50459795 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459795 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID131955089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(-c2cscn2)cc(-c2nn[nH]n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056973/BDB056973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056973/BDB056973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056973/BDB056973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056973/BDB056973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056973/BDB056973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459795 IC50 15 nM High DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459795 Kd 3 nM Very high DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1