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BDBM32872

E3L001675
Internal ID: BDB001675
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001675/BDB001675.sdf
Basic Properties
Compound ID
E3L001675
Internal ID
BDB001675
Molecular formula
C17H12ClN5S
Molecular weight
353.838000
Exact mass
353.050194
XLogP
3.9561
TPSA
75.6600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OLVORKOOPWSYGY-UHFFFAOYSA-N
SMILES
NC1=NC(=NNc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc21
Aliases
BDBM32872 (preferred) BDBM32872 (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:BDBM32872 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32872 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1=NC(=NNc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001675/BDB001675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001675/BDB001675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001675/BDB001675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001675/BDB001675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001675/BDB001675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32872 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1