< Back to small molecule database

Chem-US-00155

E3L013703
Internal ID: BDB013703
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013703/BDB013703.sdf
Basic Properties
Compound ID
E3L013703
Internal ID
BDB013703
Molecular formula
C16H23N5O
Molecular weight
301.394000
Exact mass
301.190260
XLogP
0.5928
TPSA
53.4000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 9600.00000000 nM
1 activity record(s) imported
InChIKey
PZYRAOWTEDWXAM-UHFFFAOYSA-N
SMILES
CN1CCN(CCNc2nn(C)c(=O)c3ccccc23)CC1
Aliases
BDBM311458 (preferred) Chem-US-00155 (source_name) BDBM311458 (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:BDBM311458 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311458 Open - 10.7270/Q25M67T9
PubChem CID118928715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCNc2nn(C)c(=O)c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013703/BDB013703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013703/BDB013703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013703/BDB013703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013703/BDB013703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013703/BDB013703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311458 IC50 9600 nM Low DOI: 10.7270/Q25M67T9 1