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BDBM242795

E3L011851

Internal ID: BDB011851

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011851/BDB011851.sdf

Basic Properties

Compound ID

E3L011851

Internal ID

BDB011851

Molecular formula

C27H31N5O5S

Molecular weight

537.642000

Exact mass

537.204590

XLogP

1.6404

TPSA

128.7800

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 179.00000000 nM
2 activity record(s) imported

InChIKey

NESPDUUAGUFDTI-RPPIVITFSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C

Aliases

BDBM242795 (preferred) (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM242795 (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:BDBM242795	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM242795	Open	-	10.7270/Q2736PT4
PubChem	CID73427183	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(Cc2ccnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011851/BDB011851.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011851/BDB011851.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011851/BDB011851.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011851/BDB011851.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011851/BDB011851.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242795	IC50	>54800 nM	Low	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242795	IC50	179 nM	Moderate	DOI: 10.7270/Q2736PT4	1