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BDBM50234931

E3L049185

Internal ID: BDB049185

Activity data available Local docking-ready structure

Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB049185/BDB049185.sdf

Basic Properties

Compound ID

E3L049185

Internal ID

BDB049185

Molecular formula

C22H27N5O4S

Molecular weight

457.556000

Exact mass

457.178375

XLogP

1.4151

TPSA

106.3000

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

IC50 unknown 70.00000000 nM
2 activity record(s) imported

InChIKey

LIBRBDZWCDLREN-HNAYVOBHSA-N

SMILES

C[C@H](Nc1nn(C)c(=O)n(C)c1=O)[C@H](c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C

Aliases

BDBM50234931 (preferred) 6-[[(1S,2S)-1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (source_name) BDBM50234931 (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:BDBM50234931	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50234931	Open	-	10.1021/acs.jmedchem.6b01566; 10.1021/acs.jmedchem.9b00096 PMID: 28002667; 30998845
PubChem	CID132153759	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)n(C)c1=O)[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/BDB049185/BDB049185.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049185/BDB049185.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049185/BDB049185.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049185/BDB049185.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049185/BDB049185.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50234931	IC50	70 nM	High	DOI: 10.1021/acs.jmedchem.9b00096 PMID: 30998845	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50234931	IC50	70 nM	High	DOI: 10.1021/acs.jmedchem.6b01566 PMID: 28002667	1