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BDBM50401479

E3L055124

Internal ID: BDB055124

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB055124/BDB055124.sdf

Basic Properties

Compound ID

E3L055124

Internal ID

BDB055124

Molecular formula

C65H93N11O14

Molecular weight

1252.522000

Exact mass

1251.690347

XLogP

0.6618

TPSA

325.5300

HBA / HBD

16 / 10

Rotatable bonds

Heavy atoms / rings

90 / 7

Activity summary

IC50 unknown 3.20000000 nM
2 activity record(s) imported

InChIKey

HESQEMUUNYYXMG-DWIVRWMVSA-N

SMILES

CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N31)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1

Aliases

BDBM50401479 (preferred) BDBM50401479 (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:BDBM50401479	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:BDBM50401479	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50401479	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]1CNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N31)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055124/BDB055124.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055124/BDB055124.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055124/BDB055124.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055124/BDB055124.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055124/BDB055124.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50401479	IC50	3.2 nM	Very high	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50401479	IC50	31 nM	High	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1