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Chem-US-00188

E3L013726
Internal ID: BDB013726
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013726/BDB013726.sdf
Basic Properties
Compound ID
E3L013726
Internal ID
BDB013726
Molecular formula
C20H25N5O2
Molecular weight
367.453000
Exact mass
367.200825
XLogP
2.4404
TPSA
72.2800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
QMFNQKCXJDXABB-SCLBCKFNSA-N
SMILES
COc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cn1
Aliases
BDBM311482 (preferred) Chem-US-00188 (source_name) BDBM311482 (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:BDBM311482 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311482 Open - 10.7270/Q25M67T9
PubChem CID118928620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013726/BDB013726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013726/BDB013726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013726/BDB013726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013726/BDB013726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013726/BDB013726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311482 IC50 63 nM High DOI: 10.7270/Q25M67T9 1