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BDBM45501

E3L002632
Internal ID: BDB002632
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002632/BDB002632.sdf
Basic Properties
Compound ID
E3L002632
Internal ID
BDB002632
Molecular formula
C20H17ClN2O4S
Molecular weight
416.886000
Exact mass
416.059756
XLogP
4.8925
TPSA
81.4300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 4243.00000000 nM
1 activity record(s) imported
InChIKey
RYISEVBTXVQDOD-UHFFFAOYSA-N
SMILES
COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCC2
Aliases
BDBM45501 (preferred) methyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (source_name) BDBM45501 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45501 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45501 Open - 10.7270/Q21G0JQS
PubChem CID1001041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002632/BDB002632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002632/BDB002632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002632/BDB002632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002632/BDB002632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002632/BDB002632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45501 IC50 4243 nM Low DOI: 10.7270/Q21G0JQS 1