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BDBM50234945

E3L049199
Internal ID: BDB049199
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049199/BDB049199.sdf
Basic Properties
Compound ID
E3L049199
Internal ID
BDB049199
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 51.00000000 nM
2 activity record(s) imported
InChIKey
LEPPHANDICKARV-QMMMGPOBSA-N
SMILES
CN1CCC[C@H](Nc2cnn(C)c(=O)c2Cl)C1
Aliases
BDBM50234945 (preferred) (S)-4-Chloro-2-methyl-5-((1-methylpiperidin-3-yl)amino)pyridazin-3(2H)-one (source_name) BDBM50234945 (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:BDBM50234945 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234945 Open - 10.7270/Q2X06991; 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID121472643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC[C@H](Nc2cnn(C)c(=O)c2Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049199/BDB049199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049199/BDB049199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049199/BDB049199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049199/BDB049199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049199/BDB049199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234945 IC50 51 nM High DOI: 10.7270/Q2X06991 1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234945 IC50 6310 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1