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BDBM249178

E3L012044

Internal ID: BDB012044

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB012044/BDB012044.sdf

Basic Properties

Compound ID

E3L012044

Internal ID

BDB012044

Molecular formula

C67H81N9O7

Molecular weight

1124.441000

Exact mass

1123.625896

XLogP

6.6714

TPSA

210.1800

HBA / HBD

9 / 7

Rotatable bonds

Heavy atoms / rings

83 / 9

Activity summary

IC50 unknown 0.18000000 nM
2 activity record(s) imported

InChIKey

YDZYKOLIKMVENZ-DKKVXTMGSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(/C=C/c2ccc(C(=O)NC3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21

Aliases

BDBM249178 (preferred) BDBM249178 (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:BDBM249178	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM249178	Open	-	10.7270/Q2057DV5

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](Cc1ccc(/C=C/c2ccc(C(=O)NC3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012044/BDB012044.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012044/BDB012044.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012044/BDB012044.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012044/BDB012044.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012044/BDB012044.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249178	IC50	1.25 nM	Very high	DOI: 10.7270/Q2057DV5	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249178	IC50	0.18 nM	Very high	DOI: 10.7270/Q2057DV5	1