< Back to small molecule database

Ppack

E3L051076
Internal ID: BDB051076
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB051076/BDB051076.sdf
Basic Properties
Compound ID
E3L051076
Internal ID
BDB051076
Molecular formula
C21H31ClN6O3
Molecular weight
450.971000
Exact mass
450.214617
XLogP
0.1034
TPSA
154.4000
HBA / HBD
5 / 5
Rotatable bonds
11
Heavy atoms / rings
31 / 2
Activity summary
Ki unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
KWPACVJPAFGBEQ-IKGGRYGDSA-N
SMILES
[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl
Aliases
BDBM50287780 (preferred) Ppack (source_name) BDBM50287780 (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:BDBM50287780 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287780 Open - 10.1016/j.ejmech.2020.112753 PMID: 32883641
PubChem CID5311176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051076/BDB051076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051076/BDB051076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051076/BDB051076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051076/BDB051076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051076/BDB051076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50287780 Ki 230 nM Moderate DOI: 10.1016/j.ejmech.2020.112753
PMID: 32883641 		1