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BDBM50234946

E3L049200
Internal ID: BDB049200
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049200/BDB049200.sdf
Basic Properties
Compound ID
E3L049200
Internal ID
BDB049200
Molecular formula
C17H21ClN4O
Molecular weight
332.835000
Exact mass
332.140389
XLogP
2.3335
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 39811.00000000 nM
1 activity record(s) imported
InChIKey
ZJYJXUJUQQPMJB-ZIAGYGMSSA-N
SMILES
CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccccc2)C1
Aliases
BDBM50234946 (preferred) 4-chloro-2-methyl-5-[[(3R,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one (source_name) BDBM50234946 (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:BDBM50234946 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234946 Open - 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID137648161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049200/BDB049200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049200/BDB049200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049200/BDB049200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049200/BDB049200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049200/BDB049200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234946 IC50 39811 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1