< Back to small molecule database

BDBM50431222

E3L055850
Internal ID: BDB055850
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB055850/BDB055850.sdf
Basic Properties
Compound ID
E3L055850
Internal ID
BDB055850
Molecular formula
C57H16N20O18S3
Molecular weight
1365.078000
Exact mass
1364.011357
XLogP
-9.9976
TPSA
627.4100
HBA / HBD
15 / 0
Rotatable bonds
43
Heavy atoms / rings
98 / 3
Activity summary
Ki unknown 7800.00000000 nM
1 activity record(s) imported
InChIKey
WJNGKJPHSAGLMF-SWELWFFMSA-N
SMILES
[N][C][C][C][C][C@H]([N]C(=O)[C@H]([C][S])[N]C(=O)[C@H]([C]c1ccc([O])cc1)[N]C(=O)[C@H]([C][O])[N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C][S])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C][N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C][O])C([O])=O
Aliases
BDBM50431222 (preferred) BDBM50431222 (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:BDBM50431222 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431222 Open - 10.1021/jm400236j PMID: 23586812
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [N][C][C][C][C][C@H]([N]C(=O)[C@H]([C][S])[N]C(=O)[C@H]([C]c1ccc([O])cc1)[N]C(=O)[C@H]([C][O])[N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C][S])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C][N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C][O])C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055850/BDB055850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055850/BDB055850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055850/BDB055850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055850/BDB055850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055850/BDB055850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50431222 Ki 7800 nM Low DOI: 10.1021/jm400236j
PMID: 23586812 		1