E3Docker 2.0

NG5DD6UA5D

E3L054091

Internal ID: BDB054091

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054091/BDB054091.sdf

Basic Properties

Compound ID

E3L054091

Internal ID

BDB054091

Molecular formula

C27H42N4O2

Molecular weight

454.659000

Exact mass

454.330777

XLogP

2.8249

TPSA

64.6800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 27.00000000 nM
4 activity record(s) imported

InChIKey

HCSMRSHIIKPNAK-LSAVBLLPSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1

Aliases

BDBM50364485 (preferred) NG5DD6UA5D (source_name) BDBM50364485 (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:BDBM50364485	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:BDBM50364485	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50364485	Open	-	10.1016/j.bmcl.2014.02.016; 10.1016/j.bmcl.2011.12.109 PMID: 24631189; 22264476
PubChem	CID11503417	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)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054091/BDB054091.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054091/BDB054091.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054091/BDB054091.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054091/BDB054091.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054091/BDB054091.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50364485	IC50	27 nM	High	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50364485	IC50	280 nM	Moderate	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50364485	IC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50364485	Kd	900 nM	Moderate	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1