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BDBM45379

E3L002510
Internal ID: BDB002510
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002510/BDB002510.sdf
Basic Properties
Compound ID
E3L002510
Internal ID
BDB002510
Molecular formula
C22H18ClN5O2S
Molecular weight
451.939000
Exact mass
451.086973
XLogP
3.8337
TPSA
83.8800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SMRHLNJJUWZCFN-UHFFFAOYSA-N
SMILES
O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1)N1CCCc2ccccc21
Aliases
BDBM45379 (preferred) 1-(4-chlorophenyl)-6-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thio]-2H-pyrazolo[3,4-d]pyrimidin-4-one (source_name) BDBM45379 (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:BDBM45379 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45379 Open - 10.7270/Q21G0JQS
PubChem CID135428327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1)N1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002510/BDB002510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002510/BDB002510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002510/BDB002510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002510/BDB002510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002510/BDB002510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45379 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1