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BDBM50314461

E3L052120

Internal ID: BDB052120

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB052120/BDB052120.sdf

Basic Properties

Compound ID

E3L052120

Internal ID

BDB052120

Molecular formula

C31H36N4O3S

Molecular weight

544.721000

Exact mass

544.250812

XLogP

4.5175

TPSA

83.5600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

39 / 5

Activity summary

Ki unknown 38000.00000000 nM
2 activity record(s) imported

InChIKey

WOZSGFALNANZEC-OICBGKIFSA-N

SMILES

CC#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12

Aliases

BDBM50314461 (preferred) (2S)-2-(methylamino)-N-((1S)-2-((2S)-2-(4-(naphthalen-1-yl)-5-(prop-1-ynyl)thiazol-2-yl)pyrrolidin-1-yl)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)propanamide (source_name) BDBM50314461 (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:BDBM50314461	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:BDBM50314461	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50314461	Open	-	10.1016/j.bmcl.2010.02.021 PMID: 20189383
PubChem	CID46883826	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052120/BDB052120.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052120/BDB052120.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052120/BDB052120.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052120/BDB052120.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052120/BDB052120.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM50314461	Ki	160000 nM	Low	DOI: 10.1016/j.bmcl.2010.02.021 PMID: 20189383	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50314461	Ki	38000 nM	Low	DOI: 10.1016/j.bmcl.2010.02.021 PMID: 20189383	1