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US10239861, Example 1

E3L016551
Internal ID: BDB016551
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016551/BDB016551.sdf
Basic Properties
Compound ID
E3L016551
Internal ID
BDB016551
Molecular formula
C12H19ClN4O
Molecular weight
270.764000
Exact mass
270.124739
XLogP
1.3299
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 62.00000000 nM
2 activity record(s) imported
InChIKey
FFWRQIIGTISRFA-UHFFFAOYSA-N
SMILES
CN1CCCCC(Nc2cnn(C)c(=O)c2Cl)C1
Aliases
BDBM371521 (preferred) US10239861, Example 1 (source_name) BDBM371521 (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:BDBM371521 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371521 Open - 10.7270/Q2X06991
PubChem CID121472623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCCC(Nc2cnn(C)c(=O)c2Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016551/BDB016551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016551/BDB016551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016551/BDB016551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016551/BDB016551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016551/BDB016551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371521 IC50 165 nM Moderate DOI: 10.7270/Q2X06991 1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371521 IC50 62 nM High DOI: 10.7270/Q2X06991 1