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US10155764, Example 15B

E3L013670
Internal ID: BDB013670
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013670/BDB013670.sdf
Basic Properties
Compound ID
E3L013670
Internal ID
BDB013670
Molecular formula
C16H23N5O
Molecular weight
301.394000
Exact mass
301.190260
XLogP
1.6132
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
VKNNVNWETCTNHL-QWHCGFSZSA-N
SMILES
CN(C)[C@@H]1CCCC[C@@H]1Nc1nn(C)c(=O)c2cccnc12
Aliases
BDBM311423 (preferred) US10155764, Example 15B (source_name) BDBM311423 (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:BDBM311423 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311423 Open - 10.7270/Q25M67T9
PubChem CID118928661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@@H]1CCCC[C@@H]1Nc1nn(C)c(=O)c2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013670/BDB013670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013670/BDB013670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013670/BDB013670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013670/BDB013670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013670/BDB013670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311423 IC50 1500 nM Low DOI: 10.7270/Q25M67T9 1