< Back to small molecule database

BDBM184586

E3L007831
Internal ID: BDB007831
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007831/BDB007831.sdf
Basic Properties
Compound ID
E3L007831
Internal ID
BDB007831
Molecular formula
C12H17N5O2
Molecular weight
263.301000
Exact mass
263.138225
XLogP
0.3805
TPSA
95.1500
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
CFEMZMWNEKXNQX-BQBZGAKWSA-N
SMILES
CN[C@@H](C)C(=O)Nc1ccc2c(n1)N[C@@H](C)C(=O)N2
Aliases
BDBM184586 (preferred) (2S)-2-(methylamino)-N-[(3S)-3-methyl-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-6-yl]propanamide (source_name) BDBM184586 (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:BDBM184586 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:BDBM184586 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184586 Open - 10.7270/Q2TH8KGK
PubChem CID70980028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)Nc1ccc2c(n1)N[C@@H](C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007831/BDB007831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007831/BDB007831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007831/BDB007831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007831/BDB007831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007831/BDB007831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184586 IC50 55000 nM Low DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184586 IC50 55000 nM Low DOI: 10.7270/Q2TH8KGK 1