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Chem-US-00230

E3L013754
Internal ID: BDB013754
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013754/BDB013754.sdf
Basic Properties
Compound ID
E3L013754
Internal ID
BDB013754
Molecular formula
C21H26N6O2
Molecular weight
394.479000
Exact mass
394.211724
XLogP
1.7914
TPSA
92.1500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
XJCJNZRDKMGHEV-SCLBCKFNSA-N
SMILES
CNC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1
Aliases
BDBM311510 (preferred) Chem-US-00230 (source_name) BDBM311510 (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:BDBM311510 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311510 Open - 10.7270/Q25M67T9
PubChem CID118928587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013754/BDB013754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013754/BDB013754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013754/BDB013754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013754/BDB013754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013754/BDB013754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311510 IC50 50 nM High DOI: 10.7270/Q25M67T9 1