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BDBM242814

E3L011870

Internal ID: BDB011870

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011870/BDB011870.sdf

Basic Properties

Compound ID

E3L011870

Internal ID

BDB011870

Molecular formula

C31H32FN5O4

Molecular weight

557.626000

Exact mass

557.243833

XLogP

3.7539

TPSA

114.7700

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

IC50 unknown 234.00000000 nM
2 activity record(s) imported

InChIKey

LBFDNWJWBWGNLJ-GWZHAIQQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cc(-c3ccccc3F)ccc2OC)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C

Aliases

BDBM242814 (preferred) (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[[5-(2-fluorophenyl)-2-methoxyphenyl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242814 (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:BDBM242814	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM242814	Open	-	10.7270/Q2736PT4
PubChem	CID73425875	Open	-

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]1C(=O)N(Cc2cc(-c3ccccc3F)ccc2OC)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011870/BDB011870.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011870/BDB011870.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011870/BDB011870.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011870/BDB011870.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011870/BDB011870.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242814	IC50	16380 nM	Low	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242814	IC50	234 nM	Moderate	DOI: 10.7270/Q2736PT4	1