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BDBM240886

E3L011701

Internal ID: BDB011701

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011701/BDB011701.sdf

Basic Properties

Compound ID

E3L011701

Internal ID

BDB011701

Molecular formula

C56H70BrN9O8

Molecular weight

1077.135000

Exact mass

1075.453072

XLogP

5.7184

TPSA

210.6200

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

74 / 8

Activity summary

IC50 unknown 4.58500000 nM
2 activity record(s) imported

InChIKey

DUMCUFNHQURVRM-MUUCLWMVSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4CCCCC4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

Aliases

BDBM240886 (preferred) BDBM240886 (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:BDBM240886	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM240886	Open	-	10.7270/Q2R78D4N

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]1CN(C(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4CCCCC4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011701/BDB011701.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011701/BDB011701.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011701/BDB011701.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011701/BDB011701.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011701/BDB011701.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM240886	IC50	471 nM	Moderate	DOI: 10.7270/Q2R78D4N	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM240886	IC50	4.585 nM	Very high	DOI: 10.7270/Q2R78D4N	1