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US10239861, Example 30

E3L016575
Internal ID: BDB016575
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016575/BDB016575.sdf
Basic Properties
Compound ID
E3L016575
Internal ID
BDB016575
Molecular formula
C13H21ClN4O2
Molecular weight
300.790000
Exact mass
300.135304
XLogP
0.9564
TPSA
59.3900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 315.00000000 nM
1 activity record(s) imported
InChIKey
LQUBRYNALFIBGJ-UHFFFAOYSA-N
SMILES
COCCN1CCCC(Nc2cnn(C)c(=O)c2Cl)C1
Aliases
BDBM371550 (preferred) US10239861, Example 30 (source_name) BDBM371550 (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:BDBM371550 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371550 Open - 10.7270/Q2X06991
PubChem CID121472621 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCCC(Nc2cnn(C)c(=O)c2Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016575/BDB016575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016575/BDB016575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016575/BDB016575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016575/BDB016575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016575/BDB016575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371550 IC50 315 nM Moderate DOI: 10.7270/Q2X06991 1