E3Docker 2.0

< Back to small molecule database

BDBM13211

E3L000208

Internal ID: BDB000208

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB000208/BDB000208.sdf

Basic Properties

Compound ID

E3L000208

Internal ID

BDB000208

Molecular formula

C27H34N4O3

Molecular weight

462.594000

Exact mass

462.263091

XLogP

2.6578

TPSA

104.5300

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

Ki unknown 25.00000000 nM
5 activity record(s) imported

InChIKey

XWYMWLGPGRAJLM-MLCQCVOFSA-N

SMILES

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

Aliases

BDBM13211 (preferred) (3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide (source_name) BDBM13211 (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:BDBM13211	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13211	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13211	Open	-	10.1021/jm061108d; 10.1016/j.jmb.2008.09.064; 10.1021/jm8006849; 10.1016/j.bmc.2009.07.009 PMID: 17181177; 18851976; 18954041; 19620011
PubChem	CID11225031	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000208/BDB000208.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000208/BDB000208.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000208/BDB000208.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000208/BDB000208.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000208/BDB000208.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM13211	Ki	25 nM	High	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13211	IC50	360 nM	Moderate	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13211	Ki	420 nM	Moderate	DOI: 10.1016/j.jmb.2008.09.064 PMID: 18851976	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13211	Ki	25 nM	High	DOI: 10.1021/jm8006849 PMID: 18954041	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13211	Ki	25 nM	High	DOI: 10.1021/jm061108d PMID: 17181177	1