< Back to small molecule database

US10875851, Example 138

E3L020371
Internal ID: BDB020371
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020371/BDB020371.sdf
Basic Properties
Compound ID
E3L020371
Internal ID
BDB020371
Molecular formula
C35H49N7O3S
Molecular weight
647.890000
Exact mass
647.361759
XLogP
4.2876
TPSA
113.3000
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
FKXSEWPZWBQOMC-QGWJVEIISA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CCCCN(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1cccc(C#N)c1
Aliases
BDBM476482 (preferred) US10875851, Example 138 (source_name) BDBM476482 (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:BDBM476482 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476482 Open - 10.7270/Q2JD50W8
PubChem CID146263793 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](CCCCN(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1cccc(C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020371/BDB020371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020371/BDB020371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020371/BDB020371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020371/BDB020371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020371/BDB020371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476482 IC50 1.4 nM Very high DOI: 10.7270/Q2JD50W8 1