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BDBM59486

E3L003185
Internal ID: BDB003185
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003185/BDB003185.sdf
Basic Properties
Compound ID
E3L003185
Internal ID
BDB003185
Molecular formula
C14H15ClN4O3
Molecular weight
322.752000
Exact mass
322.083268
XLogP
1.2647
TPSA
71.5800
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
SCPCAQDSGFMRIT-UHFFFAOYSA-N
SMILES
Cn1ncc(Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1
Aliases
BDBM59486 (preferred) 1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-furoyl)piperazine (source_name) BDBM59486 (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:BDBM59486 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59486 Open - 10.7270/Q2HD7T4S
PubChem CID4605259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003185/BDB003185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003185/BDB003185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003185/BDB003185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003185/BDB003185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003185/BDB003185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59486 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1