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US10155764, Example 77

E3L013746
Internal ID: BDB013746
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013746/BDB013746.sdf
Basic Properties
Compound ID
E3L013746
Internal ID
BDB013746
Molecular formula
C27H30N4O2
Molecular weight
442.563000
Exact mass
442.236876
XLogP
4.6158
TPSA
59.3900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
JBWINYUHNUJMNR-UQBPGWFLSA-N
SMILES
C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(OCc2ccccc2)cc1)N(C)C
Aliases
BDBM311502 (preferred) US10155764, Example 77 (source_name) BDBM311502 (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:BDBM311502 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311502 Open - 10.7270/Q25M67T9
PubChem CID118928699 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(OCc2ccccc2)cc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013746/BDB013746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013746/BDB013746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013746/BDB013746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013746/BDB013746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013746/BDB013746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311502 IC50 36 nM High DOI: 10.7270/Q25M67T9 1