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US10155764, Example 55

E3L013719
Internal ID: BDB013719
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013719/BDB013719.sdf
Basic Properties
Compound ID
E3L013719
Internal ID
BDB013719
Molecular formula
C26H28N4O3S
Molecular weight
476.602000
Exact mass
476.188212
XLogP
3.8696
TPSA
84.3000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
FDXHQUAAMFRUIE-MHECFPHRSA-N
SMILES
C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C
Aliases
BDBM311475 (preferred) US10155764, Example 55 (source_name) BDBM311475 (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:BDBM311475 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311475 Open - 10.7270/Q25M67T9
PubChem CID118917342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013719/BDB013719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013719/BDB013719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013719/BDB013719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013719/BDB013719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013719/BDB013719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311475 IC50 61 nM High DOI: 10.7270/Q25M67T9 1