< Back to small molecule database

US10875851, Example 164

E3L020394
Internal ID: BDB020394
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020394/BDB020394.sdf
Basic Properties
Compound ID
E3L020394
Internal ID
BDB020394
Molecular formula
C31H44N6O3S
Molecular weight
580.799000
Exact mass
580.319560
XLogP
3.3766
TPSA
103.5000
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
CCAUOIFBIYOTNI-NXKWUFEUSA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
Aliases
BDBM476508 (preferred) US10875851, Example 164 (source_name) BDBM476508 (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:BDBM476508 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476508 Open - 10.7270/Q2JD50W8
PubChem CID134522416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020394/BDB020394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020394/BDB020394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020394/BDB020394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020394/BDB020394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020394/BDB020394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476508 IC50 23 nM High DOI: 10.7270/Q2JD50W8 1