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BDBM311513

E3L013757
Internal ID: BDB013757
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013757/BDB013757.sdf
Basic Properties
Compound ID
E3L013757
Internal ID
BDB013757
Molecular formula
C19H23N5O2
Molecular weight
353.426000
Exact mass
353.185175
XLogP
1.7251
TPSA
83.0200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
HYAZZSOCPDETGW-YVEFUNNKSA-N
SMILES
C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(=O)[nH]c1)N(C)C
Aliases
BDBM311513 (preferred) 4-[[(1S,2S)-1-(dimethylamino)-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-2-methylphthalazin-1-one (source_name) BDBM311513 (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:BDBM311513 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311513 Open - 10.7270/Q25M67T9
PubChem CID118917354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(=O)[nH]c1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013757/BDB013757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013757/BDB013757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013757/BDB013757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013757/BDB013757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013757/BDB013757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311513 IC50 80 nM High DOI: 10.7270/Q25M67T9 1