E3Docker 2.0

US10300074, Compd 30

E3L017398

Internal ID: BDB017398

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB017398/BDB017398.sdf

Basic Properties

Compound ID

E3L017398

Internal ID

BDB017398

Molecular formula

C30H35N5O3

Molecular weight

513.642000

Exact mass

513.273990

XLogP

3.0426

TPSA

106.3300

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

38 / 6

Activity summary

Ki < 25000.00000000 nM
8 activity record(s) imported

InChIKey

YBKPMVSTBUOLQR-BHNMBTLHSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O

Aliases

BDBM391835 (preferred) US10300074, Compd 30 (source_name) BDBM391835 (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:BDBM391835	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM391835	Open	-	10.7270/Q25B04VG; 10.7270/Q2S185NQ
PubChem	CID76071349	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]1Cc2c([nH]c3ccccc23)[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017398/BDB017398.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017398/BDB017398.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017398/BDB017398.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017398/BDB017398.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017398/BDB017398.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391835	Ki	>50000 nM	Low	DOI: 10.7270/Q25B04VG	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391835	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q2S185NQ	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391835	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q25B04VG	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391835	Ki	37500 nM	Low	DOI: 10.7270/Q2S185NQ	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391835	Ki	37500 nM	Low	DOI: 10.7270/Q25B04VG	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391835	Ki	>50000 nM	Low	DOI: 10.7270/Q2S185NQ	1