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BDBM50030268

E3L044666

Internal ID: BDB044666

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB044666/BDB044666.sdf

Basic Properties

Compound ID

E3L044666

Internal ID

BDB044666

Molecular formula

C61H80FN9O7

Molecular weight

1070.365000

Exact mass

1069.616474

XLogP

6.0397

TPSA

201.3900

HBA / HBD

9 / 6

Rotatable bonds

Heavy atoms / rings

78 / 7

Activity summary

IC50 unknown 7.00000000 nM
6 activity record(s) imported

InChIKey

SUVGZSPIXFUCLS-NQFXVQPCSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c3ccccc3F)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM50030268 (preferred) BDBM50030268 (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:BDBM50030268	medium ; target=E3 ubiquitin-protein ligase XIAP; Baculoviral IAP repeat-containing protein 3
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50030268	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50030268	medium ; target=Baculoviral IAP repeat-containing protein 2; E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50030268	Open	-	10.1016/j.bmcl.2014.09.022; 10.7270/Q2C53NXV PMID: 25278234

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)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c3ccccc3F)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044666/BDB044666.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044666/BDB044666.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044666/BDB044666.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044666/BDB044666.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044666/BDB044666.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50030268	IC50	7 nM	Very high	DOI: 10.1016/j.bmcl.2014.09.022 PMID: 25278234	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50030268	IC50	60 nM	High	DOI: 10.7270/Q2C53NXV	1
Baculoviral IAP repeat-containing protein 3 P98170 E3 ligase component	BindingDB:BDBM50030268	IC50	60 nM	High	DOI: 10.7270/Q2C53NXV	1
E3 ubiquitin-protein ligase XIAP Q13490 E3 ligase component	BindingDB:BDBM50030268	IC50	90 nM	High	DOI: 10.7270/Q2C53NXV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50030268	IC50	90 nM	High	DOI: 10.7270/Q2C53NXV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50030268	IC50	28 nM	High	DOI: 10.1016/j.bmcl.2014.09.022 PMID: 25278234	1