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US10155764, Example 68

E3L013731
Internal ID: BDB013731
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013731/BDB013731.sdf
Basic Properties
Compound ID
E3L013731
Internal ID
BDB013731
Molecular formula
C21H25N5O3
Molecular weight
395.463000
Exact mass
395.195740
XLogP
2.2184
TPSA
89.3500
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
JOFQHXLOQBZJJW-SCLBCKFNSA-N
SMILES
COC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1
Aliases
BDBM311487 (preferred) US10155764, Example 68 (source_name) BDBM311487 (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:BDBM311487 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311487 Open - 10.7270/Q25M67T9
PubChem CID118917331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013731/BDB013731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013731/BDB013731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013731/BDB013731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013731/BDB013731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013731/BDB013731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311487 IC50 160 nM Moderate DOI: 10.7270/Q25M67T9 1