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BDBM312991

E3L013824

Internal ID: BDB013824

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB013824/BDB013824.sdf

Basic Properties

Compound ID

E3L013824

Internal ID

BDB013824

Molecular formula

C81H96N18O14

Molecular weight

1545.771000

Exact mass

1544.735340

XLogP

4.2526

TPSA

415.3500

HBA / HBD

20 / 10

Rotatable bonds

Heavy atoms / rings

113 / 15

Activity summary

IC50 unknown 2.90000000 nM
4 activity record(s) imported

InChIKey

HJBKSCJHQJDSAS-YZMHPAFASA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](c1nc(=O)o[nH]1)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C

Aliases

BDBM312991 (preferred) BDBM312991 (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:BDBM312991	medium ; target=Baculoviral IAP repeat-containing protein 3; E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM312991	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:BDBM312991	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM312991	Open	-	10.7270/Q2959KMN

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](c1nc(=O)o[nH]1)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013824/BDB013824.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013824/BDB013824.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013824/BDB013824.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013824/BDB013824.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013824/BDB013824.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 P98170 E3 ligase component	BindingDB:BDBM312991	IC50	10 nM	Very high	DOI: 10.7270/Q2959KMN	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM312991	IC50	10 nM	Very high	DOI: 10.7270/Q2959KMN	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM312991	IC50	2.9 nM	Very high	DOI: 10.7270/Q2959KMN	1
E3 ubiquitin-protein ligase XIAP Q13490 E3 ligase component	BindingDB:BDBM312991	IC50	2.9 nM	Very high	DOI: 10.7270/Q2959KMN	1