< Back to small molecule database

US10155764, Example 18

E3L013675
Internal ID: BDB013675
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013675/BDB013675.sdf
Basic Properties
Compound ID
E3L013675
Internal ID
BDB013675
Molecular formula
C12H15N5O
Molecular weight
245.286000
Exact mass
245.127660
XLogP
0.0544
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
PSFHFWZFZIVFJL-UHFFFAOYSA-N
SMILES
CN1CC(Nc2nn(C)c(=O)c3cccnc23)C1
Aliases
BDBM311428 (preferred) US10155764, Example 18 (source_name) BDBM311428 (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:BDBM311428 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311428 Open - 10.7270/Q25M67T9
PubChem CID118928729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(Nc2nn(C)c(=O)c3cccnc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013675/BDB013675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013675/BDB013675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013675/BDB013675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013675/BDB013675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013675/BDB013675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311428 IC50 1500 nM Low DOI: 10.7270/Q25M67T9 1