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BDBM50431219

E3L055847
Internal ID: BDB055847
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB055847/BDB055847.sdf
Basic Properties
Compound ID
E3L055847
Internal ID
BDB055847
Molecular formula
C61H96N18O15S3
Molecular weight
1417.751000
Exact mass
1416.646467
XLogP
-4.1758
TPSA
518.2200
HBA / HBD
19 / 19
Rotatable bonds
39
Heavy atoms / rings
97 / 4
Activity summary
Ki unknown 10200.00000000 nM
1 activity record(s) imported
InChIKey
ZLONQBFTCKHPBT-VYBOCCTBSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Aliases
BDBM50431219 (preferred) H-Gly-Cys-Trp-Ala-Arg-Pro-Cys-Pro-Leu-Ala-Leu-Cys-Gln-OH (source_name) BDBM50431219 (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:BDBM50431219 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431219 Open - 10.1021/jm400236j PMID: 23586812
PubChem CID71718819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055847/BDB055847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055847/BDB055847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055847/BDB055847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055847/BDB055847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055847/BDB055847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50431219 Ki 10200 nM Low DOI: 10.1021/jm400236j
PMID: 23586812 		1