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US10239861, Example 13

E3L016560
Internal ID: BDB016560
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016560/BDB016560.sdf
Basic Properties
Compound ID
E3L016560
Internal ID
BDB016560
Molecular formula
C12H19BrN4O
Molecular weight
315.215000
Exact mass
314.074223
XLogP
1.4390
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
BLRFIFBTQDDXDE-UHFFFAOYSA-N
SMILES
CN1CCCCC(Nc2cnn(C)c(=O)c2Br)C1
Aliases
BDBM371533 (preferred) US10239861, Example 13 (source_name) BDBM371533 (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:BDBM371533 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371533 Open - 10.7270/Q2X06991
PubChem CID121472624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCCC(Nc2cnn(C)c(=O)c2Br)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016560/BDB016560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016560/BDB016560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016560/BDB016560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016560/BDB016560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016560/BDB016560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371533 IC50 51 nM High DOI: 10.7270/Q2X06991 1