< Back to small molecule database

US8598206, Table 6, 16

E3L004419
Internal ID: BDB004419
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB004419/BDB004419.sdf
Basic Properties
Compound ID
E3L004419
Internal ID
BDB004419
Molecular formula
C35H51N7O6S
Molecular weight
697.903000
Exact mass
697.362153
XLogP
2.5983
TPSA
195.8100
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
49 / 4
Activity summary
Ki unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
ZTXALZIIFRKUGE-IOWSJCHKSA-N
SMILES
COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
Aliases
BDBM108107 (preferred) US8598206, Table 6, 16 (source_name) BDBM108107 (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:BDBM108107 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM108107 Open - 10.7270/Q25T3J5F
PubChem CID53345861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=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/BDB004419/BDB004419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004419/BDB004419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004419/BDB004419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004419/BDB004419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004419/BDB004419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM108107 Ki 1600 nM Low DOI: 10.7270/Q25T3J5F 1