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BDBM32576

E3L001569

Internal ID: BDB001569

Activity data available Local docking-ready structure

Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB001569/BDB001569.sdf

Basic Properties

Compound ID

E3L001569

Internal ID

BDB001569

Molecular formula

C27H32ClN5O3S

Molecular weight

542.105000

Exact mass

541.191439

XLogP

4.1945

TPSA

96.4500

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

Ki unknown 33.00000000 nM
3 activity record(s) imported

InChIKey

AVQIBLHJFPCFMB-BUKVSMQUSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1

Aliases

BDBM32576 (preferred) (S)-N-((S)-2-((S)-2-(4-(2-Chlorophenyl)thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-2-(methylamino)propanamide (source_name) BDBM32576 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM32576	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM32576	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM32576	Open	-	10.1021/cb900083m PMID: 19492850
PubChem	CID44237038	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(-c3ccccc3Cl)nccc2s1)C1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001569/BDB001569.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001569/BDB001569.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001569/BDB001569.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001569/BDB001569.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001569/BDB001569.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM32576	Ki	36 nM	High	DOI: 10.1021/cb900083m PMID: 19492850	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32576	Ki	96 nM	High	DOI: 10.1021/cb900083m PMID: 19492850	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32576	Ki	33 nM	High	DOI: 10.1021/cb900083m PMID: 19492850	1