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US10155764, Example 12

E3L013665
Internal ID: BDB013665
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013665/BDB013665.sdf
Basic Properties
Compound ID
E3L013665
Internal ID
BDB013665
Molecular formula
C13H19N5O
Molecular weight
261.329000
Exact mass
261.158960
XLogP
0.6905
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
MIXGEOOZOPTANM-UHFFFAOYSA-N
SMILES
CC(CN(C)C)Nc1nn(C)c(=O)c2ccncc12
Aliases
BDBM311418 (preferred) US10155764, Example 12 (source_name) BDBM311418 (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:BDBM311418 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311418 Open - 10.7270/Q25M67T9
PubChem CID118917323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CN(C)C)Nc1nn(C)c(=O)c2ccncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013665/BDB013665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013665/BDB013665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013665/BDB013665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013665/BDB013665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013665/BDB013665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311418 IC50 220 nM Moderate DOI: 10.7270/Q25M67T9 1