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BDBM50401477

E3L055122

Internal ID: BDB055122

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB055122/BDB055122.sdf

Basic Properties

Compound ID

E3L055122

Internal ID

BDB055122

Molecular formula

C67H95N13O12

Molecular weight

1274.576000

Exact mass

1273.722315

XLogP

2.1434

TPSA

317.9100

HBA / HBD

16 / 9

Rotatable bonds

Heavy atoms / rings

92 / 8

Activity summary

IC50 unknown 1.50000000 nM
2 activity record(s) imported

InChIKey

KPERLEZLNFSKGP-CGARFSQVSA-N

SMILES

CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)CCc1cn(CCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1

Aliases

BDBM50401477 (preferred) BDBM50401477 (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:BDBM50401477	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:BDBM50401477	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50401477	Open	-	10.1016/j.bmc.2012.09.041 PMID: 23062821

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)CCc1cn(CCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055122/BDB055122.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055122/BDB055122.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055122/BDB055122.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055122/BDB055122.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055122/BDB055122.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50401477	IC50	1.5 nM	Very high	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50401477	IC50	31 nM	High	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1