E3Docker 2.0

US10300074, Compd 34

E3L017401

Internal ID: BDB017401

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB017401/BDB017401.sdf

Basic Properties

Compound ID

E3L017401

Internal ID

BDB017401

Molecular formula

C23H32N4O3S

Molecular weight

444.601000

Exact mass

444.219512

XLogP

1.7269

TPSA

90.5400

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Ki < 25000.00000000 nM
6 activity record(s) imported

InChIKey

GRPYHMFJRWZUEE-IQOMPXODSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O

Aliases

BDBM391839 (preferred) US10300074, Compd 34 (source_name) BDBM391839 (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:BDBM391839	medium ; target=E3 ubiquitin-protein ligase XIAP
Q96CA5	BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344 Baculoviral IAP repeat-containing protein 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM391839	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM391839	Open	-	10.7270/Q25B04VG; 10.7270/Q2S185NQ
PubChem	CID76071475	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]1CCS[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017401/BDB017401.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017401/BDB017401.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017401/BDB017401.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017401/BDB017401.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017401/BDB017401.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM391839	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q2S185NQ	1
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM391839	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q25B04VG	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391839	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q25B04VG	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391839	Ki	>50000 nM	Low	DOI: 10.7270/Q25B04VG	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391839	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q2S185NQ	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391839	Ki	>50000 nM	Low	DOI: 10.7270/Q2S185NQ	1