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BDBM50504369

E3L058146
Internal ID: BDB058146
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB058146/BDB058146.sdf
Basic Properties
Compound ID
E3L058146
Internal ID
BDB058146
Molecular formula
C27H39NO3S
Molecular weight
457.680000
Exact mass
457.265065
XLogP
6.9868
TPSA
47.8900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 9290.00000000 nM
1 activity record(s) imported
InChIKey
BYWYOMPEDCPVLV-UZDFUANBSA-N
SMILES
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccsc1
Aliases
BDBM50504369 (preferred) ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-(thiophen-3-ylmethoxyimino)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (source_name) BDBM50504369 (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:BDBM50504369 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50504369 Open - 10.1016/j.ejmech.2019.111722 PMID: 31563807
PubChem CID155513907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccsc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058146/BDB058146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058146/BDB058146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058146/BDB058146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058146/BDB058146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058146/BDB058146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50504369 Ki 9290 nM Low DOI: 10.1016/j.ejmech.2019.111722
PMID: 31563807 		1