< Back to small molecule database

BDBM50234928

E3L049182
Internal ID: BDB049182
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049182/BDB049182.sdf
Basic Properties
Compound ID
E3L049182
Internal ID
BDB049182
Molecular formula
C11H17ClN4O
Molecular weight
256.737000
Exact mass
256.109089
XLogP
0.9398
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 1220.00000000 nM
2 activity record(s) imported
InChIKey
LOVWRUBZPXDPEX-UHFFFAOYSA-N
SMILES
CN1CCC(Nc2cnn(C)c(=O)c2Cl)CC1
Aliases
BDBM50234928 (preferred) 4-Chloro-2-methyl-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one (source_name) BDBM50234928 (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:BDBM50234928 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234928 Open - 10.7270/Q2X06991; 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID113222223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Nc2cnn(C)c(=O)c2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049182/BDB049182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049182/BDB049182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049182/BDB049182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049182/BDB049182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049182/BDB049182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234928 IC50 15849 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234928 IC50 1220 nM Low DOI: 10.7270/Q2X06991 1