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BDBM48039

E3L002910
Internal ID: BDB002910
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002910/BDB002910.sdf
Basic Properties
Compound ID
E3L002910
Internal ID
BDB002910
Molecular formula
C25H20N2O5S
Molecular weight
460.511000
Exact mass
460.109293
XLogP
4.3719
TPSA
112.9000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 4110.00000000 nM
2 activity record(s) imported
InChIKey
RUWHEBZPTCVEMQ-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1
Aliases
BDBM48039 (preferred) 3-[[4-(2,4-Dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (source_name) BDBM48039 (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:BDBM48039 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48039 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID1184132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002910/BDB002910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002910/BDB002910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002910/BDB002910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002910/BDB002910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002910/BDB002910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48039 IC50 4110 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48039 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1