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4-Chloro-2-phenyl-6-[(phenylsulfanyl)methyl]pyrimidine

E3L003020
Internal ID: BDB003020
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003020/BDB003020.sdf
Basic Properties
Compound ID
E3L003020
Internal ID
BDB003020
Molecular formula
C17H13ClN2S
Molecular weight
312.825000
Exact mass
312.048797
XLogP
5.0893
TPSA
25.7800
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DDUWJCZEDNCGNG-UHFFFAOYSA-N
SMILES
Clc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
Aliases
BDBM57381 (preferred) 4-Chloro-2-phenyl-6-[(phenylsulfanyl)methyl]pyrimidine (source_name) BDBM57381 (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:BDBM57381 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM57381 Open - 10.7270/Q2HD7T4S
PubChem CID1486730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cc(CSc2ccccc2)nc(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003020/BDB003020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003020/BDB003020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003020/BDB003020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003020/BDB003020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003020/BDB003020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM57381 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1