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MV1

E3L066998
Internal ID: LIG001568
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/LIG001568/LIG001568.sdf
Basic Properties
Compound ID
E3L066998
Internal ID
LIG001568
Molecular formula
C33H44N4O5
Molecular weight
576.738000
Exact mass
576.331171
XLogP
3.1403
TPSA
116.8400
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
UUPZYAHONNHULX-CJBSCAABSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1
Aliases
MV1 (preferred) BDBM50546196 (source_id) e3_ligand:47 (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:BDBM50546196 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:BDBM50546196 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:47 high
cIAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 47 Open -
BindingDB BDBM50546196 Open - 10.1021/acs.jmedchem.0c00093 PMID: 32352776
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50546196 BDBM50546196 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]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001568/LIG001568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001568/LIG001568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001568/LIG001568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001568/LIG001568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001568/LIG001568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50546196 Kd 6 nM Very high DOI: 10.1021/acs.jmedchem.0c00093
PMID: 32352776 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50546196 Kd 16 nM High DOI: 10.1021/acs.jmedchem.0c00093
PMID: 32352776 		1