< Back to small molecule database

US10875851, Example 3

E3L020242
Internal ID: BDB020242
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020242/BDB020242.sdf
Basic Properties
Compound ID
E3L020242
Internal ID
BDB020242
Molecular formula
C31H45ClN5O4S+
Molecular weight
619.252000
Exact mass
618.287530
XLogP
4.2009
TPSA
90.9800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
QLEBZDKWRJXENI-FKIGELJASA-O
SMILES
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H]3NCCC[C@@H]3CCC[N+](C)(C)C)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
Aliases
BDBM476347 (preferred) US10875851, Example 3 (source_name) BDBM476347 (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:BDBM476347 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476347 Open - 10.7270/Q2JD50W8
PubChem CID146257488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H]3NCCC[C@@H]3CCC[N+](C)(C)C)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020242/BDB020242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020242/BDB020242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020242/BDB020242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020242/BDB020242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020242/BDB020242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476347 IC50 14 nM High DOI: 10.7270/Q2JD50W8 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476347 IC50 13 nM High DOI: 10.7270/Q2JD50W8 1