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US10875851, Example 114

E3L020348
Internal ID: BDB020348
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020348/BDB020348.sdf
Basic Properties
Compound ID
E3L020348
Internal ID
BDB020348
Molecular formula
C35H49N5O3S
Molecular weight
619.876000
Exact mass
619.355611
XLogP
5.6544
TPSA
86.2700
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
CTYNKFLWABFRHE-BESSAKRQSA-N
SMILES
C[C@H]1N=C(N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
Aliases
BDBM476458 (preferred) US10875851, Example 114 (source_name) BDBM476458 (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:BDBM476458 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476458 Open - 10.7270/Q2JD50W8; 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID146257435 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](CC3CCCCC3)NC3CCCCC3)[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/BDB020348/BDB020348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020348/BDB020348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020348/BDB020348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020348/BDB020348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020348/BDB020348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476458 IC50 17 nM High DOI: 10.7270/Q2JD50W8 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476458 IC50 17 nM High DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1