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BDBM50234932

E3L049186
Internal ID: BDB049186
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049186/BDB049186.sdf
Basic Properties
Compound ID
E3L049186
Internal ID
BDB049186
Molecular formula
C15H25ClN4O
Molecular weight
312.845000
Exact mass
312.171689
XLogP
2.2120
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 13.00000000 nM
4 activity record(s) imported
InChIKey
PYCNZAAZGQDRJG-NWDGAFQWSA-N
SMILES
CC(C)C[C@H]1C[C@@H](Nc2cnn(C)c(=O)c2Cl)CN(C)C1
Aliases
BDBM50234932 (preferred) 4-chloro-2-methyl-5-[[(3R,5S)-1-methyl-5-(2-methylpropyl)piperidin-3-yl]amino]pyridazin-3-one (source_name) BDBM50234932 (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:BDBM50234932 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234932 Open - 10.7270/Q2X06991; 10.1021/acs.jmedchem.6b01566; 10.1021/acs.jmedchem.9b00096 PMID: 28002667; 30998845
PubChem CID121476460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H]1C[C@@H](Nc2cnn(C)c(=O)c2Cl)CN(C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049186/BDB049186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049186/BDB049186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049186/BDB049186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049186/BDB049186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049186/BDB049186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234932 IC50 13 nM High DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234932 IC50 13 nM High DOI: 10.7270/Q2X06991 1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234932 IC50 50 nM High DOI: 10.7270/Q2X06991 1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234932 IC50 13 nM High DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1