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(2S)-2-amino-N-(6-aminopyridin-2-yl)propanamide

E3L045919
Internal ID: BDB045919
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB045919/BDB045919.sdf
Basic Properties
Compound ID
E3L045919
Internal ID
BDB045919
Molecular formula
C8H12N4O
Molecular weight
180.211000
Exact mass
180.101111
XLogP
-0.0505
TPSA
94.0300
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
13 / 1
Activity summary
IC50 unknown 27000.00000000 nM
2 activity record(s) imported
InChIKey
LRIKRUHIPRIMEM-YFKPBYRVSA-N
SMILES
C[C@H](N)C(=O)Nc1cccc(N)n1
Aliases
BDBM50109043 (preferred) (2S)-2-amino-N-(6-aminopyridin-2-yl)propanamide (source_name) BDBM50109043 (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:BDBM50109043 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:BDBM50109043 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109043 Open - 10.1021/acs.jmedchem.5b00706 PMID: 26218264
PubChem CID91826683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)Nc1cccc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045919/BDB045919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045919/BDB045919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045919/BDB045919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045919/BDB045919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045919/BDB045919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50109043 IC50 27000 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50109043 IC50 110000 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1