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BDBM31759

E3L001497
Internal ID: BDB001497
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001497/BDB001497.sdf
Basic Properties
Compound ID
E3L001497
Internal ID
BDB001497
Molecular formula
C20H10BrN3O4S
Molecular weight
468.288000
Exact mass
466.957539
XLogP
3.5726
TPSA
97.7000
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 16900.00000000 nM
2 activity record(s) imported
InChIKey
NMLOLMOZTQCQJF-PXNMLYILSA-N
SMILES
O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1
Aliases
BDBM31759 (preferred) 2-[5-[(Z)-(3-bromo-8-oxo-[1,3]thiazolo[4,5]imidazo[1,2-b]pyridin-7-ylidene)methyl]furan-2-yl]benzoic acid (source_name) BDBM31759 (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:BDBM31759 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31759 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1357397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001497/BDB001497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001497/BDB001497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001497/BDB001497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001497/BDB001497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001497/BDB001497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM31759 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM31759 IC50 16900 nM Low DOI: 10.7270/Q2JS9NZB 1