< Back to small molecule database

BDBM50234926

E3L049180
Internal ID: BDB049180
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049180/BDB049180.sdf
Basic Properties
Compound ID
E3L049180
Internal ID
BDB049180
Molecular formula
C15H17ClN4O
Molecular weight
304.781000
Exact mass
304.109089
XLogP
2.1652
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
YJJYUKCKKSVTAG-UHFFFAOYSA-N
SMILES
CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1
Aliases
BDBM50234926 (preferred) 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one (source_name) BDBM50234926 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234926 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234926 Open - 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID131953422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049180/BDB049180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049180/BDB049180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049180/BDB049180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049180/BDB049180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049180/BDB049180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234926 IC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234926 IC50 316 nM Moderate DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1