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US8598206, Table 6, 19

E3L004422
Internal ID: BDB004422
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB004422/BDB004422.sdf
Basic Properties
Compound ID
E3L004422
Internal ID
BDB004422
Molecular formula
C35H46N6O4S
Molecular weight
646.858000
Exact mass
646.330125
XLogP
3.3626
TPSA
166.2700
HBA / HBD
6 / 6
Rotatable bonds
17
Heavy atoms / rings
46 / 4
Activity summary
Ki > 130.00000000 nM
2 activity record(s) imported
InChIKey
MCDKKKIUEGNSPK-AJQTZOPKSA-N
SMILES
N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
Aliases
BDBM108110 (preferred) US8598206, Table 6, 19 (source_name) BDBM108110 (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:BDBM108110 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM108110 Open - 10.7270/Q25T3J5F; 10.1021/acs.jmedchem.9b01060 PMID: 31658420
PubChem CID53345652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004422/BDB004422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004422/BDB004422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004422/BDB004422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004422/BDB004422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004422/BDB004422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM108110 Ki 3000 nM Low DOI: 10.7270/Q25T3J5F 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM108110 Ki >130 nM Uncertain DOI: 10.1021/acs.jmedchem.9b01060
PMID: 31658420 		1