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BDBM50518249

E3L058837
Internal ID: BDB058837
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB058837/BDB058837.sdf
Basic Properties
Compound ID
E3L058837
Internal ID
BDB058837
Molecular formula
C72H106N18O18S2
Molecular weight
1575.882000
Exact mass
1574.737391
XLogP
-3.5253
TPSA
546.7100
HBA / HBD
21 / 18
Rotatable bonds
19
Heavy atoms / rings
110 / 7
Activity summary
Ki > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LIELEUWQJRVBAG-IEBOQBBFSA-N
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Aliases
BDBM50518249 (preferred) cyclo[Arg-Cys(1)-Tyr-Lys-Ser-Ile-Pro-Pro-Ile-Cys(1)-Phe-Pro-Asp-Gly] (source_name) BDBM50518249 (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:BDBM50518249 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518249 Open - 10.1021/acs.jmedchem.8b01139 PMID: 30520638
PubChem CID155567613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058837/BDB058837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058837/BDB058837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058837/BDB058837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058837/BDB058837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058837/BDB058837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50518249 Ki >50000 nM Low DOI: 10.1021/acs.jmedchem.8b01139
PMID: 30520638 		1