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BDBM50314472

E3L052131

Internal ID: BDB052131

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB052131/BDB052131.sdf

Basic Properties

Compound ID

E3L052131

Internal ID

BDB052131

Molecular formula

C29H35ClN4O2S

Molecular weight

539.145000

Exact mass

538.216925

XLogP

5.9532

TPSA

74.3300

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

Ki unknown 58000.00000000 nM
2 activity record(s) imported

InChIKey

UDSHPTQPAIYZKQ-WYRQLCSISA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(Cl)cc3)cccc2s1)C1CCCCC1

Aliases

BDBM50314472 (preferred) (S)-N-((S)-2-((S)-2-(4-(4-chlorophenyl)benzo[d]thiazol-2-yl)pyrrolidin-1-yl)-1-cyclohexyl-2-oxoethyl)-2-(methylamino)propanamide (source_name) BDBM50314472 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50314472	medium ; target=E3 ubiquitin-protein ligase XIAP
Q96CA5	BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344 Baculoviral IAP repeat-containing protein 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50314472	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50314472	Open	-	10.1016/j.bmcl.2010.02.021 PMID: 20189383
PubChem	CID46883992	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(Cl)cc3)cccc2s1)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052131/BDB052131.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052131/BDB052131.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052131/BDB052131.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052131/BDB052131.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052131/BDB052131.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM50314472	Ki	68000 nM	Low	DOI: 10.1016/j.bmcl.2010.02.021 PMID: 20189383	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50314472	Ki	58000 nM	Low	DOI: 10.1016/j.bmcl.2010.02.021 PMID: 20189383	1