< Back to small molecule database

BDBM44711

E3L002415
Internal ID: BDB002415
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002415/BDB002415.sdf
Basic Properties
Compound ID
E3L002415
Internal ID
BDB002415
Molecular formula
C15H12ClNO4
Molecular weight
305.717000
Exact mass
305.045486
XLogP
2.8080
TPSA
82.6900
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
MGPYLMQGGACFKB-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(-n2c(O)c3c(c2O)CC(Cl)=CC3)c1
Aliases
BDBM44711 (preferred) 3-(5-Chloro-1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoic acid (source_name) BDBM44711 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM44711 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44711 Open - 10.7270/Q2HD7T4S
PubChem CID91896601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(-n2c(O)c3c(c2O)CC(Cl)=CC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002415/BDB002415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002415/BDB002415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002415/BDB002415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002415/BDB002415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002415/BDB002415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44711 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1