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BDBM59351

E3L003050
Internal ID: BDB003050
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003050/BDB003050.sdf
Basic Properties
Compound ID
E3L003050
Internal ID
BDB003050
Molecular formula
C18H16ClN3O2
Molecular weight
341.798000
Exact mass
341.093104
XLogP
4.5623
TPSA
58.3700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
OVTWTGBGRDBMQL-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1
Aliases
BDBM59351 (preferred) N'-(4-chlorophenyl)-N-(2-furylmethyl)-N-(pyridin-3-ylmethyl)urea (source_name) BDBM59351 (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:BDBM59351 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59351 Open - 10.7270/Q2HD7T4S
PubChem CID3238750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003050/BDB003050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003050/BDB003050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003050/BDB003050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003050/BDB003050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003050/BDB003050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59351 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1