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US10875851, Example 104

E3L020339
Internal ID: BDB020339
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020339/BDB020339.sdf
Basic Properties
Compound ID
E3L020339
Internal ID
BDB020339
Molecular formula
C46H63ClN6O4S
Molecular weight
831.568000
Exact mass
830.432003
XLogP
7.7956
TPSA
97.4600
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
58 / 7
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
BBSWYLBBGODMRK-QEMWCTAXSA-N
SMILES
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCN3CCCCC3)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
Aliases
BDBM476448 (preferred) US10875851, Example 104 (source_name) BDBM476448 (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:BDBM476448 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476448 Open - 10.7270/Q2JD50W8
PubChem CID146263685 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](CCCCN3CCCCC3)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020339/BDB020339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020339/BDB020339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020339/BDB020339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020339/BDB020339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020339/BDB020339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476448 IC50 0.2 nM Very high DOI: 10.7270/Q2JD50W8 1