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BDBM50207718

E3L048508
Internal ID: BDB048508
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048508/BDB048508.sdf
Basic Properties
Compound ID
E3L048508
Internal ID
BDB048508
Molecular formula
C15H17N3O
Molecular weight
255.321000
Exact mass
255.137162
XLogP
2.3714
TPSA
48.9900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 1530.00000000 nM
4 activity record(s) imported
InChIKey
DVIQMCGALYMKFG-UHFFFAOYSA-N
SMILES
CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
Aliases
BDBM50207718 (preferred) 1-(3-Phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (source_name) BDBM50207718 (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:BDBM50207718 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207718 Open - 10.1021/acsmedchemlett.6b00154 PMID: 27994766
PubChem CID7694334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048508/BDB048508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048508/BDB048508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048508/BDB048508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048508/BDB048508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048508/BDB048508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50207718 Kd 3650 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50207718 Kd 26700 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50207718 Kd 7080 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50207718 Kd 1530 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1