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US10155764, Example 10

E3L013662
Internal ID: BDB013662
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013662/BDB013662.sdf
Basic Properties
Compound ID
E3L013662
Internal ID
BDB013662
Molecular formula
C17H21N5O
Molecular weight
311.389000
Exact mass
311.174610
XLogP
1.9764
TPSA
65.9500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
IYOYWNPMHBVBCX-UHFFFAOYSA-N
SMILES
CN(C)C(CNc1nn(C)c(=O)c2[nH]ccc12)c1ccccc1
Aliases
BDBM311415 (preferred) US10155764, Example 10 (source_name) BDBM311415 (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:BDBM311415 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311415 Open - 10.7270/Q25M67T9
PubChem CID136946083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(CNc1nn(C)c(=O)c2[nH]ccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013662/BDB013662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013662/BDB013662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013662/BDB013662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013662/BDB013662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013662/BDB013662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311415 IC50 240 nM Moderate DOI: 10.7270/Q25M67T9 1