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BDBM242786

E3L011842

Internal ID: BDB011842

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011842/BDB011842.sdf

Basic Properties

Compound ID

E3L011842

Internal ID

BDB011842

Molecular formula

C36H37N5O4

Molecular weight

603.723000

Exact mass

603.284555

XLogP

4.9896

TPSA

111.7100

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

45 / 6

Activity summary

IC50 unknown 13.00000000 nM
2 activity record(s) imported

InChIKey

FSSFEVHWWBPTSY-RACYCIBVSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)[C@H]1C

Aliases

BDBM242786 (preferred) (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242786 (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:BDBM242786	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM242786	Open	-	10.7270/Q2736PT4
PubChem	CID90082434	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(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)[C@H]1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011842/BDB011842.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011842/BDB011842.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011842/BDB011842.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011842/BDB011842.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011842/BDB011842.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242786	IC50	15100 nM	Low	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242786	IC50	13 nM	High	DOI: 10.7270/Q2736PT4	1