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LIG000754

E3L066184
Internal ID: LIG000754
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/LIG000754/LIG000754.sdf
Basic Properties
Compound ID
E3L066184
Internal ID
LIG000754
Molecular formula
C25H38N4O3
Molecular weight
442.604000
Exact mass
442.294391
XLogP
2.3100
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
Kd unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
JUJIMRZGUBTJRV-NASSWSRMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
Aliases
BDBM13166 (source_id) e3_ligand:70 (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:BDBM13166 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:70 high
XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 70 Open -
BindingDB BDBM13166 Open - 10.1021/jm040037k PMID: 15317454
BindingDB
Related evidence		 BDBM13167 Open - 10.1021/jm040037k; 10.1021/acs.jmedchem.8b01668 PMID: 15317454; 30676015
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM13180 Open - 10.1021/jm040037k PMID: 15317454
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM13166 BDBM13166 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:BDBM13167 BDBM13167 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.841270 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM13167 BDBM13167 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM13180 BDBM13180 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM13180 BDBM13180 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.870968 		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](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000754/LIG000754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000754/LIG000754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000754/LIG000754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000754/LIG000754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000754/LIG000754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13166 Kd 12 nM High DOI: 10.1021/jm040037k
PMID: 15317454 		1