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BDBM61662

E3L003241
Internal ID: BDB003241
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003241/BDB003241.sdf
Basic Properties
Compound ID
E3L003241
Internal ID
BDB003241
Molecular formula
C17H17N3O3S
Molecular weight
343.408000
Exact mass
343.099062
XLogP
2.8229
TPSA
87.2100
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 42200.00000000 nM
2 activity record(s) imported
InChIKey
UALXMGIRZSPAGD-UHFFFAOYSA-N
SMILES
CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12
Aliases
BDBM61662 (preferred) Ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (source_name) BDBM61662 (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:BDBM61662 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61662 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID798725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003241/BDB003241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003241/BDB003241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003241/BDB003241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003241/BDB003241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003241/BDB003241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61662 IC50 42200 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61662 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1