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LIG001016

E3L066446
Internal ID: LIG001016
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/LIG001016/LIG001016.sdf
Basic Properties
Compound ID
E3L066446
Internal ID
LIG001016
Molecular formula
C27H40N4O3
Molecular weight
468.642000
Exact mass
468.310041
XLogP
2.8442
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
NJUHOYLCAHNNLJ-QODFHFCMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
Aliases
BDBM13175 (source_id) e3_ligand:40 (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:BDBM13175 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:40 high
XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 40 Open -
BindingDB BDBM13175 Open - 10.1021/jm040037k PMID: 15317454
BindingDB
Related evidence		 BDBM50512891 Open - 10.1021/acs.jmedchem.8b01668 PMID: 30676015
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM13175 BDBM13175 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:BDBM50512891 BDBM50512891 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.857143 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50512891 BDBM50512891 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
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)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001016/LIG001016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001016/LIG001016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001016/LIG001016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001016/LIG001016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001016/LIG001016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13175 Kd 16 nM High DOI: 10.1021/jm040037k
PMID: 15317454 		1