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BDBM200193

E3L008116
Internal ID: BDB008116
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB008116/BDB008116.sdf
Basic Properties
Compound ID
E3L008116
Internal ID
BDB008116
Molecular formula
C30H32ClN5O4S2
Molecular weight
626.204000
Exact mass
625.158424
XLogP
4.1004
TPSA
135.4400
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PMTPLZNRQDJDQN-FTJBHMTQSA-N
SMILES
CCOc1ccc(C[C@@H](NC(=O)c2sccc2Cl)C(=O)N[C@@H](Cc2cscn2)C(=O)NCc2ccc(CN)cc2)cc1
Aliases
BDBM200193 (preferred) BDBM200193 (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:BDBM200193 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200193 Open - 10.7270/Q2X065W0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C[C@@H](NC(=O)c2sccc2Cl)C(=O)N[C@@H](Cc2cscn2)C(=O)NCc2ccc(CN)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008116/BDB008116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008116/BDB008116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008116/BDB008116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008116/BDB008116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008116/BDB008116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM200193 IC50 >10000 nM Low DOI: 10.7270/Q2X065W0 1