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GS-9681

E3L065927
Internal ID: LIG000497
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/LIG000497/LIG000497.sdf
Basic Properties
Compound ID
E3L065927
Internal ID
LIG000497
Molecular formula
C33H44N4O4
Molecular weight
560.739000
Exact mass
560.336256
XLogP
3.9017
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
GUOVHJVNYPRNQS-SHUILBLCSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
Aliases
GS-9681 (preferred) BDBM13176 (source_id) e3_ligand:49 (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:BDBM13176 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 direct_binder e3_ligand Yes Yes medium e3_ligand:49 high
cIAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 49 Open -
BindingDB BDBM13176 Open - 10.1021/jm040037k PMID: 15317454
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM13176 BDBM13176 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
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](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000497/LIG000497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000497/LIG000497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000497/LIG000497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000497/LIG000497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000497/LIG000497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13176 Kd 6 nM Very high DOI: 10.1021/jm040037k
PMID: 15317454 		1