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Me-Ala-Val-Pro-Phe-NH2

E3L057287
Internal ID: BDB057287
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB057287/BDB057287.sdf
Basic Properties
Compound ID
E3L057287
Internal ID
BDB057287
Molecular formula
C23H35N5O4
Molecular weight
445.564000
Exact mass
445.268905
XLogP
-0.0611
TPSA
133.6300
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
32 / 2
Activity summary
IC50 unknown 48.00000000 nM
4 activity record(s) imported
InChIKey
RZTONEAWEFUHTL-WNHJNPCNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
Aliases
BDBM50465633 (preferred) Me-Ala-Val-Pro-Phe-NH2 (source_name) BDBM50465633 (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:BDBM50465633 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:BDBM50465633 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:BDBM50465633 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465633 Open - 10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem CID58609608 Open -
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](Cc1ccccc1)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057287/BDB057287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057287/BDB057287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057287/BDB057287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057287/BDB057287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057287/BDB057287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50465633 IC50 48 nM High DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50465633 IC50 209 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50465633 IC50 108 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50465633 Kd 386 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1