< Back to small molecule database

8-Aminoisoquinolin-5-ol

E3L050940
Internal ID: BDB050940
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB050940/BDB050940.sdf
Basic Properties
Compound ID
E3L050940
Internal ID
BDB050940
Molecular formula
C9H8N2O
Molecular weight
160.176000
Exact mass
160.063663
XLogP
1.5226
TPSA
59.1400
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
BCIFJDGSMDSLLM-UHFFFAOYSA-N
SMILES
Nc1ccc(O)c2ccncc12
Aliases
BDBM50282619 (preferred) 8-Aminoisoquinolin-5-ol (source_name) BDBM50282619 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282619 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282619 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282619 Open - 10.1016/j.ejmech.2017.05.015 PMID: 28527406
PubChem CID13374635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(O)c2ccncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050940/BDB050940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050940/BDB050940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050940/BDB050940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050940/BDB050940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050940/BDB050940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50282619 IC50 7100 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50282619 IC50 1100 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1