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US10155764, Example 90

E3L013759
Internal ID: BDB013759
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013759/BDB013759.sdf
Basic Properties
Compound ID
E3L013759
Internal ID
BDB013759
Molecular formula
C19H26ClN5O
Molecular weight
375.904000
Exact mass
375.182588
XLogP
2.3584
TPSA
53.4000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
XKWUZKDWEHMEMF-UHFFFAOYSA-N
SMILES
CC(CN(C)C)Nc1nn(C)c(=O)c2c1CN(c1ccc(Cl)cc1)CC2
Aliases
BDBM311515 (preferred) US10155764, Example 90 (source_name) BDBM311515 (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:BDBM311515 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311515 Open - 10.7270/Q25M67T9
PubChem CID118917293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CN(C)C)Nc1nn(C)c(=O)c2c1CN(c1ccc(Cl)cc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013759/BDB013759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013759/BDB013759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013759/BDB013759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013759/BDB013759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013759/BDB013759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311515 IC50 820 nM Moderate DOI: 10.7270/Q25M67T9 1