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BDBM64797

E3L003263
Internal ID: BDB003263
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003263/BDB003263.sdf
Basic Properties
Compound ID
E3L003263
Internal ID
BDB003263
Molecular formula
C16H20N6O
Molecular weight
312.377000
Exact mass
312.169859
XLogP
2.0549
TPSA
114.0800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 15000.00000000 nM
2 activity record(s) imported
InChIKey
SFOWVXGRGNFIHI-UHFFFAOYSA-N
SMILES
CCCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
Aliases
BDBM64797 (preferred) 1,8-Diamino-6-propoxy-3-pyrrolidino-2,7-naphthyridine-4-carbonitrile (source_name) BDBM64797 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM64797 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64797 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID11958363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003263/BDB003263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003263/BDB003263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003263/BDB003263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003263/BDB003263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003263/BDB003263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64797 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64797 IC50 15000 nM Low DOI: 10.7270/Q2JS9NZB 1