E3Docker 2.0

< Back to small molecule database

BDBM50364484

E3L054090

Internal ID: BDB054090

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB054090/BDB054090.sdf

Basic Properties

Compound ID

E3L054090

Internal ID

BDB054090

Molecular formula

C27H42N4O2

Molecular weight

454.659000

Exact mass

454.330777

XLogP

2.8712

TPSA

73.4700

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 unknown 4.00000000 nM
4 activity record(s) imported

InChIKey

GBQXNBCXOOCMBG-GILAWRQCSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1

Aliases

BDBM50364484 (preferred) (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R,4S,6S)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]octan-6-yl]amino]ethyl]-2-(methylamino)propanamide (source_name) BDBM50364484 (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:BDBM50364484	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:BDBM50364484	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50364484	Open	-	10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem	CID57396041	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)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1	keep_bindingdb_stereo_or_protonation_variant
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054090/BDB054090.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054090/BDB054090.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054090/BDB054090.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054090/BDB054090.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054090/BDB054090.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50364484	IC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50364484	EC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50364484	IC50	365 nM	Moderate	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50364484	Kd	900 nM	Moderate	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1