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BDBM13213

E3L000210

Internal ID: BDB000210

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB000210/BDB000210.sdf

Basic Properties

Compound ID

E3L000210

Internal ID

BDB000210

Molecular formula

C29H38N4O3

Molecular weight

490.648000

Exact mass

490.294391

XLogP

3.2607

TPSA

81.7500

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

Ki unknown 14400.00000000 nM
2 activity record(s) imported

InChIKey

CKOYRIROPKBZLR-QORCZRPOSA-N

SMILES

CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C

Aliases

BDBM13213 (preferred) (3S,6S,9aS)-6-[(2S)-2-(dimethylamino)butanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide (source_name) BDBM13213 (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:BDBM13213	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13213	Open	-	10.1021/jm061108d; 10.1021/jm8006849 PMID: 17181177; 18954041
PubChem	CID11562245	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000210/BDB000210.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000210/BDB000210.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000210/BDB000210.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000210/BDB000210.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000210/BDB000210.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13213	Ki	14400 nM	Low	DOI: 10.1021/jm061108d PMID: 17181177	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13213	Ki	14400 nM	Low	DOI: 10.1021/jm8006849 PMID: 18954041	1