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BDBM41508

E3L002100
Internal ID: BDB002100
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002100/BDB002100.sdf
Basic Properties
Compound ID
E3L002100
Internal ID
BDB002100
Molecular formula
C19H20N2O5
Molecular weight
356.378000
Exact mass
356.137222
XLogP
1.4425
TPSA
97.6400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
HOBGVFQTDJGOTM-UHFFFAOYSA-N
SMILES
O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)NC1CC1
Aliases
BDBM41508 (preferred) [2-(Cyclopropylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate (source_name) BDBM41508 (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:BDBM41508 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41508 Open - 10.7270/Q2HD7T4S
PubChem CID4098741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002100/BDB002100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002100/BDB002100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002100/BDB002100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002100/BDB002100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002100/BDB002100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM41508 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1