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BDBM50631968

E3L064419
Internal ID: BDB064419
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB064419/BDB064419.sdf
Basic Properties
Compound ID
E3L064419
Internal ID
BDB064419
Molecular formula
C22H15ClN6O
Molecular weight
414.856000
Exact mass
414.099587
XLogP
4.7495
TPSA
87.7000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5300.00000000 nM
1 activity record(s) imported
InChIKey
IQLYWWADYJRNDD-ZMOGYAJESA-N
SMILES
Oc1ccc(/C=N/Nc2nn3c(-c4ccc(Cl)cc4)nnc3c3ccccc23)cc1
Aliases
BDBM50631968 (preferred) 4-[(E)-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]hydrazinylidene]methyl]phenol (source_name) BDBM50631968 (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:BDBM50631968 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631968 Open - 10.1021/acs.jmedchem.2c01638 PMID: 36695774
PubChem CID172448876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(/C=N/Nc2nn3c(-c4ccc(Cl)cc4)nnc3c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064419/BDB064419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064419/BDB064419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064419/BDB064419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064419/BDB064419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064419/BDB064419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50631968 IC50 5300 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1