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BDBM342597

E3L014968

Internal ID: BDB014968

Activity data available Local docking-ready structure

Dock with O15164 Dock with Q92793 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB014968/BDB014968.sdf

Basic Properties

Compound ID

E3L014968

Internal ID

BDB014968

Molecular formula

C22H22N2O4S

Molecular weight

410.495000

Exact mass

410.130028

XLogP

4.6729

TPSA

88.2600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

29 / 4

Activity summary

IC50 unknown 1000.00000000 nM
3 activity record(s) imported

InChIKey

GZFJPALDEYOFHA-UHFFFAOYSA-N

SMILES

Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2

Aliases

BDBM342597 (preferred) N-[3-(3-Methyl-4-Oxo-4,5,6,7-Tetrahydro-2h-Isoindol-1-Yl)-4-Phenoxyphenyl]methanesulfonamide (source_name) BDBM342597 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15164	TRIM24;RNF82;TIF1;TIF1A Transcription intermediary factor 1-alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM342597	medium ; target=Transcription intermediary factor 1-alpha
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM342597	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM342597	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM342597	Open	-	10.1016/j.bmcl.2017.02.057 PMID: 28268136
PubChem	CID71760902	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB014968/BDB014968.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB014968/BDB014968.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB014968/BDB014968.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB014968/BDB014968.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB014968/BDB014968.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM342597	IC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2017.02.057 PMID: 28268136	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM342597	IC50	>1000 nM	Moderate	DOI: 10.1016/j.bmcl.2017.02.057 PMID: 28268136	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM342597	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2017.02.057 PMID: 28268136	1