< Back to small molecule database

US10239861, Example 53

E3L016598
Internal ID: BDB016598
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016598/BDB016598.sdf
Basic Properties
Compound ID
E3L016598
Internal ID
BDB016598
Molecular formula
C17H22ClN5O
Molecular weight
347.850000
Exact mass
347.151288
XLogP
2.2136
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 441.00000000 nM
1 activity record(s) imported
InChIKey
MKFXKMFXWYVNHE-UHFFFAOYSA-N
SMILES
Cc1cncc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)c1
Aliases
BDBM371573 (preferred) US10239861, Example 53 (source_name) BDBM371573 (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:BDBM371573 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371573 Open - 10.7270/Q2X06991
PubChem CID121476445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016598/BDB016598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016598/BDB016598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016598/BDB016598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016598/BDB016598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016598/BDB016598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371573 IC50 441 nM Moderate DOI: 10.7270/Q2X06991 1