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Pcaf-IN-2

E3L064418
Internal ID: BDB064418
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB064418/BDB064418.sdf
Basic Properties
Compound ID
E3L064418
Internal ID
BDB064418
Molecular formula
C10H7F3N6
Molecular weight
268.202000
Exact mass
268.068429
XLogP
1.5819
TPSA
81.1300
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 5310.00000000 nM
1 activity record(s) imported
InChIKey
VXUZXROYRSNHSD-UHFFFAOYSA-N
SMILES
NNc1nn2c(C(F)(F)F)nnc2c2ccccc12
Aliases
BDBM50631967 (preferred) Pcaf-IN-2 (source_name) BDBM50631967 (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:BDBM50631967 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631967 Open - 10.1021/acs.jmedchem.2c01638 PMID: 36695774
PubChem CID622630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NNc1nn2c(C(F)(F)F)nnc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064418/BDB064418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064418/BDB064418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064418/BDB064418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064418/BDB064418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064418/BDB064418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50631967 IC50 5310 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1