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BDBM184598

E3L007843
Internal ID: BDB007843
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007843/BDB007843.sdf
Basic Properties
Compound ID
E3L007843
Internal ID
BDB007843
Molecular formula
C20H25N5O2
Molecular weight
367.453000
Exact mass
367.200825
XLogP
3.1117
TPSA
77.5700
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 505.00000000 nM
2 activity record(s) imported
InChIKey
CGXRIGREXGFZPP-AWEZNQCLSA-N
SMILES
CCCN1Cc2nc(NC(=O)[C@H](C)NC)ccc2N(c2ccccc2)C1=O
Aliases
BDBM184598 (preferred) (2S)-2-(methylamino)-N-(2-oxo-1-phenyl-3-propyl-4H-pyrido[3,2-d]pyrimidin-6-yl)propanamide (source_name) BDBM184598 (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:BDBM184598 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:BDBM184598 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184598 Open - 10.7270/Q2TH8KGK
PubChem CID70980437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1Cc2nc(NC(=O)[C@H](C)NC)ccc2N(c2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007843/BDB007843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007843/BDB007843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007843/BDB007843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007843/BDB007843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007843/BDB007843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184598 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184598 IC50 5500 nM Low DOI: 10.7270/Q2TH8KGK 1