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BDBM50234929

E3L049183
Internal ID: BDB049183
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049183/BDB049183.sdf
Basic Properties
Compound ID
E3L049183
Internal ID
BDB049183
Molecular formula
C10H15ClN4O
Molecular weight
242.710000
Exact mass
242.093439
XLogP
0.5497
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 15849.00000000 nM
1 activity record(s) imported
InChIKey
NLASRWBIBRTOBX-UHFFFAOYSA-N
SMILES
CN1CCC(Nc2cnn(C)c(=O)c2Cl)C1
Aliases
BDBM50234929 (preferred) 4-Chloro-2-methyl-5-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-one (source_name) BDBM50234929 (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:BDBM50234929 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234929 Open - 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID115611032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Nc2cnn(C)c(=O)c2Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049183/BDB049183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049183/BDB049183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049183/BDB049183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049183/BDB049183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049183/BDB049183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234929 IC50 15849 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1