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3-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

E3L048510
Internal ID: BDB048510
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048510/BDB048510.sdf
Basic Properties
Compound ID
E3L048510
Internal ID
BDB048510
Molecular formula
C11H9N5
Molecular weight
211.228000
Exact mass
211.085795
XLogP
1.3735
TPSA
69.1000
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
Kd unknown 2100000.00000000 nM
1 activity record(s) imported
InChIKey
HGCAJYTWQQSMPO-UHFFFAOYSA-N
SMILES
Nc1ccc2nnc(-c3ccccc3)n2n1
Aliases
BDBM50207720 (preferred) 3-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (source_name) BDBM50207720 (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:BDBM50207720 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207720 Open - 10.1021/acsmedchemlett.6b00154 PMID: 27994766
PubChem CID2727447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2nnc(-c3ccccc3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048510/BDB048510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048510/BDB048510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048510/BDB048510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048510/BDB048510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048510/BDB048510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50207720 Kd 2100000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1