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BDBM33184

E3L001716
Internal ID: BDB001716
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001716/BDB001716.sdf
Basic Properties
Compound ID
E3L001716
Internal ID
BDB001716
Molecular formula
C21H19NO5S2
Molecular weight
429.519000
Exact mass
429.070465
XLogP
3.6879
TPSA
100.8700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 12600.00000000 nM
2 activity record(s) imported
InChIKey
WJQLAUVNAMWXSJ-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C
Aliases
BDBM33184 (preferred) BDBM33184 (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:BDBM33184 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33184 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001716/BDB001716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001716/BDB001716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001716/BDB001716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001716/BDB001716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001716/BDB001716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33184 IC50 12600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33184 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1