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LCL161 derivative

E3L066278
Internal ID: LIG000848
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/LIG000848/LIG000848.sdf
Basic Properties
Compound ID
E3L066278
Internal ID
LIG000848
Molecular formula
C27H36N4O4S
Molecular weight
512.676000
Exact mass
512.245727
XLogP
3.7192
TPSA
100.6300
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 4.80000000 nM
3 activity record(s) imported
InChIKey
LCQFGFLQFLFDST-RTFZILSDSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1
Aliases
LCL161 derivative (preferred) BDBM50279272 (source_id) e3_ligand:48 (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:BDBM50279272 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50279272 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50279272 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:48 high
cIAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 48 Open -
BindingDB BDBM50279272 Open - 10.1021/acsmedchemlett.7b00247 PMID: 29057048
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50279272 BDBM50279272 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)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000848/LIG000848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000848/LIG000848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000848/LIG000848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000848/LIG000848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000848/LIG000848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50279272 IC50 4.8 nM Very high DOI: 10.1021/acsmedchemlett.7b00247
PMID: 29057048 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50279272 IC50 5.7 nM Very high DOI: 10.1021/acsmedchemlett.7b00247
PMID: 29057048 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50279272 IC50 67 nM High DOI: 10.1021/acsmedchemlett.7b00247
PMID: 29057048 		1