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US10875851, Example 182

E3L020412
Internal ID: BDB020412
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020412/BDB020412.sdf
Basic Properties
Compound ID
E3L020412
Internal ID
BDB020412
Molecular formula
C42H60N8O5S
Molecular weight
789.060000
Exact mass
788.440738
XLogP
3.5416
TPSA
175.6900
HBA / HBD
10 / 4
Rotatable bonds
12
Heavy atoms / rings
56 / 7
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
WTGQRTVTXOGYCB-ILXJSNCNSA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CC3CCN(C4CCC(C(N)=O)CC4)CC3)NC3CCC(C(N)=O)CC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
Aliases
BDBM476526 (preferred) US10875851, Example 182 (source_name) BDBM476526 (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:BDBM476526 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476526 Open - 10.7270/Q2JD50W8
PubChem CID146257587 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](CC3CCN(C4CCC(C(N)=O)CC4)CC3)NC3CCC(C(N)=O)CC3)[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/BDB020412/BDB020412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020412/BDB020412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020412/BDB020412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020412/BDB020412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020412/BDB020412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476526 IC50 34 nM High DOI: 10.7270/Q2JD50W8 1