E3Docker 2.0

BDBM50518832

E3L058879

Internal ID: BDB058879

Activity data available Local docking-ready structure

Dock with Q92794

Structure

/e3_file/ligand_db/generated/BDB058879/BDB058879.sdf

Basic Properties

Compound ID

E3L058879

Internal ID

BDB058879

Molecular formula

C20H17FN2O3S

Molecular weight

384.432000

Exact mass

384.094392

XLogP

3.4244

TPSA

75.2700

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

27 / 3

Activity summary

IC50 unknown 8.00000000 nM
6 activity record(s) imported

InChIKey

PHHZKBMVRPULAW-UHFFFAOYSA-N

SMILES

Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F

Aliases

BDBM50518832 (preferred) (1,1'-Biphenyl)-3-carboxylic acid, 4-fluoro-5-methyl-, 2-(phenylsulfonyl)hydrazide (source_name) BDBM50518832 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q92794	KAT6A;MOZ;MYST3;RUNXBP2;ZNF220 Histone acetyltransferase KAT6A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50518832	medium ; target=Histone acetyltransferase KAT6A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50518832	Open	-	10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b00665; 10.1021/acs.jmedchem.9b02071; 10.1016/j.ejmech.2019.05.078; 10.7270/Q2FF3Z2R PMID: 31256587; 32118427; 31195169; 37651878
PubChem	CID133053564	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058879/BDB058879.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058879/BDB058879.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058879/BDB058879.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058879/BDB058879.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058879/BDB058879.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM50518832	IC50	8 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.078 PMID: 31195169	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM50518832	IC50	8 nM	Very high	DOI: 10.7270/Q2FF3Z2R PMID: 37651878	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM50518832	IC50	64 nM	High	DOI: 10.1021/acs.jmedchem.9b02071 PMID: 32118427	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM50518832	IC50	8 nM	Very high	DOI: 10.1021/acs.jmedchem.9b00665 PMID: 31256587	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM50518832	IC50	55 nM	High	DOI: 10.7270/Q25M68S8	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM50518832	IC50	551 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b02071 PMID: 32118427	1