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L-alanyl-L-valinamide

E3L045918
Internal ID: BDB045918
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB045918/BDB045918.sdf
Basic Properties
Compound ID
E3L045918
Internal ID
BDB045918
Molecular formula
C8H17N3O2
Molecular weight
187.243000
Exact mass
187.132077
XLogP
-1.0403
TPSA
98.2100
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
13 / 0
Activity summary
IC50 unknown 24000.00000000 nM
2 activity record(s) imported
InChIKey
XIMNOSWWKHYSER-WDSKDSINSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(N)=O
Aliases
BDBM50109042 (preferred) L-alanyl-L-valinamide (source_name) BDBM50109042 (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:BDBM50109042 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:BDBM50109042 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109042 Open - 10.1021/acs.jmedchem.5b00706 PMID: 26218264
PubChem CID7019981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)N)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045918/BDB045918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045918/BDB045918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045918/BDB045918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045918/BDB045918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045918/BDB045918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50109042 IC50 24000 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50109042 IC50 1200000 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1