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BDBM42504

E3L002129
Internal ID: BDB002129
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002129/BDB002129.sdf
Basic Properties
Compound ID
E3L002129
Internal ID
BDB002129
Molecular formula
C25H23N5O2S
Molecular weight
457.559000
Exact mass
457.157246
XLogP
4.6008
TPSA
89.2500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 7480.00000000 nM
2 activity record(s) imported
InChIKey
MVSPLLWBUITGNJ-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)c1ccccc1
Aliases
BDBM42504 (preferred) 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-(1-phenylethyl)benzenesulfonamide (source_name) BDBM42504 (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:BDBM42504 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42504 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4896972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002129/BDB002129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002129/BDB002129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002129/BDB002129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002129/BDB002129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002129/BDB002129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42504 IC50 7480 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42504 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1