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Dabigatran

E3L046001
Internal ID: BDB046001
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB046001/BDB046001.sdf
Basic Properties
Compound ID
E3L046001
Internal ID
BDB046001
Molecular formula
C25H25N7O3
Molecular weight
471.521000
Exact mass
471.201888
XLogP
2.9860
TPSA
150.2200
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 33000.00000000 nM
1 activity record(s) imported
InChIKey
YBSJFWOBGCMAKL-UHFFFAOYSA-N
SMILES
[H]/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1
Aliases
BDBM50112086 (preferred) Dabigatran (source_name) BDBM50112086 (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:BDBM50112086 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50112086 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID216210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046001/BDB046001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046001/BDB046001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046001/BDB046001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046001/BDB046001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046001/BDB046001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50112086 IC50 >33000 nM Low DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1