< Back to small molecule database

US10155764, Example 86

E3L013755
Internal ID: BDB013755
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013755/BDB013755.sdf
Basic Properties
Compound ID
E3L013755
Internal ID
BDB013755
Molecular formula
C23H29N5O3
Molecular weight
423.517000
Exact mass
423.227040
XLogP
2.9970
TPSA
89.3500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
UNDXTYUXEZQTIS-MGPUTAFESA-N
SMILES
CC(C)OC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1
Aliases
BDBM311511 (preferred) US10155764, Example 86 (source_name) BDBM311511 (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:BDBM311511 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311511 Open - 10.7270/Q25M67T9
PubChem CID118928609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=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/BDB013755/BDB013755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013755/BDB013755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013755/BDB013755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013755/BDB013755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013755/BDB013755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311511 IC50 30 nM High DOI: 10.7270/Q25M67T9 1