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BDBM50431220

E3L055848
Internal ID: BDB055848
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB055848/BDB055848.sdf
Basic Properties
Compound ID
E3L055848
Internal ID
BDB055848
Molecular formula
C64H93N17O16S3
Molecular weight
1452.752000
Exact mass
1451.614833
XLogP
-4.2229
TPSA
514.5300
HBA / HBD
21 / 17
Rotatable bonds
16
Heavy atoms / rings
100 / 7
Activity summary
Ki unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
JRYGECRIWPBGKA-YYWSLAFDSA-N
SMILES
C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Aliases
BDBM50431220 (preferred) BDBM50431220 (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:BDBM50431220 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431220 Open - 10.1021/jm400236j PMID: 23586812
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055848/BDB055848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055848/BDB055848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055848/BDB055848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055848/BDB055848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055848/BDB055848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50431220 Ki 3100 nM Low DOI: 10.1021/jm400236j
PMID: 23586812 		1