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BDBM156123

E3L006984

Internal ID: BDB006984

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB006984/BDB006984.sdf

Basic Properties

Compound ID

E3L006984

Internal ID

BDB006984

Molecular formula

C29H36N4O3

Molecular weight

488.632000

Exact mass

488.278741

XLogP

3.5351

TPSA

70.8400

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 190.00000000 nM
2 activity record(s) imported

InChIKey

RAPRAYGBHMEHMH-OGQCEUPSSA-N

SMILES

COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2cc(C)no2)c2ccc(Cc3ccccc3)cc21

Aliases

BDBM156123 (preferred) 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156123 (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:BDBM156123	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM156123	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM156123	Open	-	10.7270/Q23T9FXQ
PubChem	CID71472619	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2cc(C)no2)c2ccc(Cc3ccccc3)cc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006984/BDB006984.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006984/BDB006984.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006984/BDB006984.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006984/BDB006984.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006984/BDB006984.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM156123	IC50	190 nM	Moderate	DOI: 10.7270/Q23T9FXQ	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM156123	IC50	760 nM	Moderate	DOI: 10.7270/Q23T9FXQ	1