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BDBM200202

E3L008124
Internal ID: BDB008124
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB008124/BDB008124.sdf
Basic Properties
Compound ID
E3L008124
Internal ID
BDB008124
Molecular formula
C33H37N5O5S2
Molecular weight
647.823000
Exact mass
647.223611
XLogP
4.0104
TPSA
151.6500
HBA / HBD
8 / 5
Rotatable bonds
15
Heavy atoms / rings
45 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FQQAMJLKTANPGO-URLMMPGGSA-N
SMILES
CCOc1ccc(C[C@@H](NC(=O)c2sccc2NC(C)=O)C(=O)N[C@@H](Cc2ccsc2)C(=O)NCc2ccc(CN)cc2)cc1
Aliases
BDBM200202 (preferred) BDBM200202 (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:BDBM200202 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200202 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)c2sccc2NC(C)=O)C(=O)N[C@@H](Cc2ccsc2)C(=O)NCc2ccc(CN)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008124/BDB008124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008124/BDB008124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008124/BDB008124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008124/BDB008124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008124/BDB008124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM200202 IC50 >10000 nM Low DOI: 10.7270/Q2X065W0 1