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BDBM50249797

E3L049865
Internal ID: BDB049865
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049865/BDB049865.sdf
Basic Properties
Compound ID
E3L049865
Internal ID
BDB049865
Molecular formula
C20H19N3O3S
Molecular weight
381.457000
Exact mass
381.114712
XLogP
3.2563
TPSA
91.9600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 20000.00000000 nM
3 activity record(s) imported
InChIKey
QTIVTZLLONAWRR-UHFFFAOYSA-N
SMILES
CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(CC)c1=O
Aliases
BDBM50249797 (preferred) 4-cyano-N-(1,3-diethyl-2-oxoquinolin-6-yl)benzenesulfonamide (source_name) BDBM50249797 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50249797 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50249797 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50249797 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249797 Open - 10.1021/acs.jmedchem.6b01583 PMID: 28068087
PubChem CID137636309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(CC)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049865/BDB049865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049865/BDB049865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049865/BDB049865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049865/BDB049865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049865/BDB049865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50249797 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01583
PMID: 28068087 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50249797 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01583
PMID: 28068087 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50249797 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.6b01583
PMID: 28068087 		1