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LIG001816

E3L067246
Internal ID: LIG001816
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/LIG001816/LIG001816.sdf
Basic Properties
Compound ID
E3L067246
Internal ID
LIG001816
Molecular formula
C31H44FN5O3
Molecular weight
553.723000
Exact mass
553.342818
XLogP
2.5109
TPSA
70.0500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.18000000 nM
2 activity record(s) imported
InChIKey
XLPLPVLYDHZSGR-PIXQIBFHSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Aliases
BDBM50450047 (source_id) e3_ligand:72 (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:BDBM50450047 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50450047 medium
; target=Baculoviral IAP repeat-containing protein 2
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 direct_binder e3_ligand Yes Yes medium e3_ligand:72 high
cIAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 72 Open -
BindingDB BDBM50450047 Open - 10.1021/acs.jmedchem.8b00900 PMID: 30091600
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50450047 BDBM50450047 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 C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001816/LIG001816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001816/LIG001816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001816/LIG001816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001816/LIG001816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001816/LIG001816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50450047 IC50 0.18 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50450047 IC50 0.83 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1