< Back to small molecule database

BDBM23569

E3L000699
Internal ID: BDB000699
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000699/BDB000699.sdf
Basic Properties
Compound ID
E3L000699
Internal ID
BDB000699
Molecular formula
C21H8ClN6O3
Molecular weight
427.787000
Exact mass
427.034641
XLogP
-1.1554
TPSA
150.4700
HBA / HBD
4 / 0
Rotatable bonds
12
Heavy atoms / rings
31 / 2
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
KSAWJQXHHNRNMK-BBWFWOEESA-N
SMILES
[N]C([N])=N[C][C][C][C@H]([N]C(=O)[C@H]([C]c1ccccc1)[N]C(=O)[C@H]1[C][C][C][N]1)C(=O)[C]Cl
Aliases
BDBM23569 (preferred) BDBM23569 (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:BDBM23569 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23569 Open - 10.1021/jm8002697 PMID: 18459730
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N]C([N])=N[C][C][C][C@H]([N]C(=O)[C@H]([C]c1ccccc1)[N]C(=O)[C@H]1[C][C][C][N]1)C(=O)[C]Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000699/BDB000699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000699/BDB000699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000699/BDB000699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000699/BDB000699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000699/BDB000699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23569 IC50 180 nM Moderate DOI: 10.1021/jm8002697
PMID: 18459730 		1