E3Docker 2.0

LIG001141

E3L066571

Internal ID: LIG001141

E3-ligand related Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/LIG001141/LIG001141.sdf

Basic Properties

Compound ID

E3L066571

Internal ID

LIG001141

Molecular formula

C25H36N4O4

Molecular weight

456.587000

Exact mass

456.273656

XLogP

1.6464

TPSA

99.7700

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

Ki < 25000.00000000 nM
6 activity record(s) imported

InChIKey

PBGOFGSVVXGJCA-KDJJVYBXSA-N

SMILES

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

Aliases

BDBM391831 (source_id) e3_ligand:59 (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:BDBM391831	medium ; target=E3 ubiquitin-protein ligase XIAP
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	direct_binder	e3_ligand	Yes	Yes	medium	e3_ligand:59	high XIAP
Q96CA5	BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344 Baculoviral IAP repeat-containing protein 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM391831	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
e3_ligand	59	Open	-
BindingDB	BDBM391831	Open	-	10.7270/Q25B04VG; 10.7270/Q2S185NQ
BindingDB Related evidence	BDBM391805	Open	-	10.7270/Q25B04VG same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM391831	BDBM391831	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library
BindingDB:BDBM391805	BDBM391805	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM391805	BDBM391805	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.855072	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review

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]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001141/LIG001141.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001141/LIG001141.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001141/LIG001141.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001141/LIG001141.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001141/LIG001141.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM391831	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q2S185NQ	1
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM391831	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q25B04VG	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391831	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q25B04VG	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391831	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q2S185NQ	2 source records