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BDBM498918

E3L020898
Internal ID: BDB020898
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020898/BDB020898.sdf
Basic Properties
Compound ID
E3L020898
Internal ID
BDB020898
Molecular formula
C33H51N5O5S
Molecular weight
629.868000
Exact mass
629.361091
XLogP
4.1913
TPSA
120.0800
HBA / HBD
7 / 3
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
JSBBHFZJVAUMTR-ZGIBFIJWSA-N
SMILES
CC(=O)OCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
Aliases
BDBM498918 (preferred) (5R)-6-{(3S,4R)-4-[(6-azaspiro[2.5]oct-6-ylcarbonyl)amino]-3-[(thiophen-2-ylmethy)carbamoyl]pi-peridin-1-yl}-5-(cyclohexylamino)-6-oxohexyl acetate (source_name) BDBM498918 (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:BDBM498918 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498918 Open - 10.7270/Q2QF8X0T
PubChem CID154623845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020898/BDB020898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020898/BDB020898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020898/BDB020898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020898/BDB020898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020898/BDB020898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498918 IC50 66 nM High DOI: 10.7270/Q2QF8X0T 1