E3Docker 2.0

BDBM44286

E3L002330

Internal ID: BDB002330

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002330/BDB002330.sdf

Basic Properties

Compound ID

E3L002330

Internal ID

BDB002330

Molecular formula

C22H30N4O3

Molecular weight

398.507000

Exact mass

398.231791

XLogP

2.0317

TPSA

99.3300

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

29 / 2

Activity summary

Ki unknown 1740.00000000 nM
5 activity record(s) imported

InChIKey

JSZPIOJRNMIRQD-DOXZYTNZSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C

Aliases

BDBM44286 (preferred) BDBM44286 (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:BDBM44286	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44286	Open	-	10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV; 10.7270/Q2QJ7FS0; 10.7270/Q2KS6Q17 PMID: 23743278

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](C)C(=O)Nc1cccc2ccccc12)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002330/BDB002330.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002330/BDB002330.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002330/BDB002330.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002330/BDB002330.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002330/BDB002330.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44286	IC50	3700 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44286	IC50	137175 nM	Low	DOI: 10.7270/Q2KS6Q17	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44286	IC50	4617 nM	Low	DOI: 10.7270/Q2QJ7FS0	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44286	Ki	1740 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44286	Ki	>39000 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1