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BDBM50459792

E3L056970
Internal ID: BDB056970
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056970/BDB056970.sdf
Basic Properties
Compound ID
E3L056970
Internal ID
BDB056970
Molecular formula
C17H16N4O2
Molecular weight
308.341000
Exact mass
308.127326
XLogP
3.1350
TPSA
80.7600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 59.00000000 nM
2 activity record(s) imported
InChIKey
XRDCFDYQIVETFM-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1-c1cccc(-c2nn[nH]n2)c1
Aliases
BDBM50459792 (preferred) 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone (source_name) BDBM50459792 (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:BDBM50459792 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459792 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID131955090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1-c1cccc(-c2nn[nH]n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056970/BDB056970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056970/BDB056970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056970/BDB056970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056970/BDB056970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056970/BDB056970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459792 IC50 59 nM High DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459792 Kd 85 nM High DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1