E3Docker 2.0

< Back to small molecule database

BDBM50441814

E3L056350

Internal ID: BDB056350

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056350/BDB056350.sdf

Basic Properties

Compound ID

E3L056350

Internal ID

BDB056350

Molecular formula

C26H32N6O5S

Molecular weight

540.646000

Exact mass

540.215489

XLogP

0.9789

TPSA

133.7100

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 83.00000000 nM
4 activity record(s) imported

InChIKey

NPXPHLKQAXBREH-UAVUOLJFSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(C)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C

Aliases

BDBM50441814 (preferred) (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM50441814 (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:BDBM50441814	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441814	Open	-	10.7270/Q2736PT4; 10.1021/jm400732v PMID: 24093940
PubChem	CID72712344	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(Cc2nn(C)c3ccccc23)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/BDB056350/BDB056350.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056350/BDB056350.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056350/BDB056350.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056350/BDB056350.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056350/BDB056350.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441814	IC50	83 nM	High	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441814	IC50	>54800 nM	Low	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441814	IC50	>54800 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441814	IC50	83 nM	High	DOI: 10.7270/Q2736PT4	1