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US10155764, Example 1A

E3L013650
Internal ID: BDB013650
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013650/BDB013650.sdf
Basic Properties
Compound ID
E3L013650
Internal ID
BDB013650
Molecular formula
C18H21N5O
Molecular weight
323.400000
Exact mass
323.174610
XLogP
2.0433
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
VWVIDIAXUYVRQR-OAHLLOKOSA-N
SMILES
CN(C)[C@H](CNc1nn(C)c(=O)c2cccnc12)c1ccccc1
Aliases
BDBM311403 (preferred) US10155764, Example 1A (source_name) BDBM311403 (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:BDBM311403 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311403 Open - 10.7270/Q25M67T9
PubChem CID118928684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H](CNc1nn(C)c(=O)c2cccnc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013650/BDB013650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013650/BDB013650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013650/BDB013650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013650/BDB013650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013650/BDB013650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311403 IC50 45 nM High DOI: 10.7270/Q25M67T9 1