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BDBM50495462

E3L057764

Internal ID: BDB057764

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB057764/BDB057764.sdf

Basic Properties

Compound ID

E3L057764

Internal ID

BDB057764

Molecular formula

C54H74N8O8

Molecular weight

963.234000

Exact mass

962.562961

XLogP

2.8504

TPSA

199.5400

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

70 / 6

Activity summary

EC50 unknown 0.10000000 nM
6 activity record(s) imported

InChIKey

YJLHAVCBMPSMFN-URPJFFLJSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C

Aliases

BDBM50495462 (preferred) BDBM50495462 (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:BDBM50495462	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50495462	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:BDBM50495462	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50495462	Open	-	10.1021/acs.jmedchem.8b01668; 10.1021/jm401075x PMID: 30676015; 24320998

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)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057764/BDB057764.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057764/BDB057764.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057764/BDB057764.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057764/BDB057764.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057764/BDB057764.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50495462	IC50	15 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50495462	EC50	0.4 nM	Very high	DOI: 10.1021/jm401075x PMID: 24320998	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50495462	EC50	0.1 nM	Very high	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50495462	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50495462	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50495462	IC50	15 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1