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BDBM249172

E3L012039

Internal ID: BDB012039

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB012039/BDB012039.sdf

Basic Properties

Compound ID

E3L012039

Internal ID

BDB012039

Molecular formula

C61H79N9O8

Molecular weight

1066.358000

Exact mass

1065.605160

XLogP

5.8753

TPSA

219.4100

HBA / HBD

10 / 7

Rotatable bonds

Heavy atoms / rings

78 / 8

Activity summary

IC50 unknown 0.08000000 nM
2 activity record(s) imported

InChIKey

PCTAIOPAYXJDHB-CVLHRNLYSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(COc3ccc(CN(NC(=O)[C@H](C)NC)C(=O)C4CCC[C@@H]4C(=O)NC4CCCc5ccccc54)cc3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM249172 (preferred) BDBM249172 (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:BDBM249172	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM249172	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](C(=O)N1C[C@@H](NC(=O)c2ccc(COc3ccc(CN(NC(=O)[C@H](C)NC)C(=O)C4CCC[C@@H]4C(=O)NC4CCCc5ccccc54)cc3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012039/BDB012039.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012039/BDB012039.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012039/BDB012039.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012039/BDB012039.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012039/BDB012039.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249172	IC50	0.08 nM	Very high	DOI: 10.7270/Q2057DV5	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249172	IC50	1.14 nM	Very high	DOI: 10.7270/Q2057DV5	1