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Rivaroxaban

E3L000094
Internal ID: BDB000094
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000094/BDB000094.sdf
Basic Properties
Compound ID
E3L000094
Internal ID
BDB000094
Molecular formula
C19H18ClN3O5S
Molecular weight
435.889000
Exact mass
435.065569
XLogP
2.5199
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 33000.00000000 nM
1 activity record(s) imported
InChIKey
KGFYHTZWPPHNLQ-AWEZNQCLSA-N
SMILES
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
Aliases
BDBM7840 (preferred) Rivaroxaban (source_name) BDBM7840 (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:BDBM7840 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7840 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID9875401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000094/BDB000094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000094/BDB000094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000094/BDB000094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000094/BDB000094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000094/BDB000094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM7840 IC50 >33000 nM Low DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1