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N-ethyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

E3L051188
Internal ID: BDB051188
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB051188/BDB051188.sdf
Basic Properties
Compound ID
E3L051188
Internal ID
BDB051188
Molecular formula
C13H13N5
Molecular weight
239.282000
Exact mass
239.117095
XLogP
2.2231
TPSA
55.1100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 690000.00000000 nM
1 activity record(s) imported
InChIKey
BFTHMXHAOYUDNL-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2cccnc2)nc2ccnn12
Aliases
BDBM50292588 (preferred) N-ethyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (source_name) BDBM50292588 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50292588 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50292588 Open - 10.1021/jm9508853 PMID: 8667363
PubChem CID137348714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2cccnc2)nc2ccnn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051188/BDB051188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051188/BDB051188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051188/BDB051188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051188/BDB051188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051188/BDB051188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50292588 Kd 690000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1