< Back to small molecule database

BDBM45496

E3L002627
Internal ID: BDB002627
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002627/BDB002627.sdf
Basic Properties
Compound ID
E3L002627
Internal ID
BDB002627
Molecular formula
C23H22N2O4S
Molecular weight
422.506000
Exact mass
422.130028
XLogP
4.0470
TPSA
85.3300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SSCVIULWJKQDQA-UHFFFAOYSA-N
SMILES
CCC(CO)n1c(SCc2cc(=O)oc3cc(C)ccc23)nc2ccccc2c1=O
Aliases
BDBM45496 (preferred) 3-(1-Hydroxybutan-2-yl)-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (source_name) BDBM45496 (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:BDBM45496 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45496 Open - 10.7270/Q21G0JQS
PubChem CID3962956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CO)n1c(SCc2cc(=O)oc3cc(C)ccc23)nc2ccccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002627/BDB002627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002627/BDB002627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002627/BDB002627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002627/BDB002627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002627/BDB002627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45496 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1