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US8598206, Table 6, 8

E3L004414
Internal ID: BDB004414
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB004414/BDB004414.sdf
Basic Properties
Compound ID
E3L004414
Internal ID
BDB004414
Molecular formula
C36H53N7O5S
Molecular weight
695.931000
Exact mass
695.382889
XLogP
2.7685
TPSA
186.5800
HBA / HBD
7 / 6
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
Ki unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
LWFLIRIWEPBXFX-AJQTZOPKSA-N
SMILES
CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
Aliases
BDBM108099 (preferred) US8598206, Table 6, 8 (source_name) BDBM108099 (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:BDBM108099 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM108099 Open - 10.7270/Q25T3J5F
PubChem CID53346082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004414/BDB004414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004414/BDB004414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004414/BDB004414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004414/BDB004414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004414/BDB004414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM108099 Ki 650 nM Moderate DOI: 10.7270/Q25T3J5F 1