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US10155764, Example 20

E3L013677
Internal ID: BDB013677
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013677/BDB013677.sdf
Basic Properties
Compound ID
E3L013677
Internal ID
BDB013677
Molecular formula
C19H21FN4O
Molecular weight
340.402000
Exact mass
340.169940
XLogP
2.7874
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
SVMHXWNMDJIHPT-UHFFFAOYSA-N
SMILES
CN(C)C(CNc1nn(C)c(=O)c2ccccc12)c1ccc(F)cc1
Aliases
BDBM311430 (preferred) US10155764, Example 20 (source_name) BDBM311430 (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:BDBM311430 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311430 Open - 10.7270/Q25M67T9
PubChem CID118917355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(CNc1nn(C)c(=O)c2ccccc12)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013677/BDB013677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013677/BDB013677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013677/BDB013677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013677/BDB013677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013677/BDB013677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311430 IC50 110 nM Moderate DOI: 10.7270/Q25M67T9 1