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US11312723, Example 184

E3L025504
Internal ID: BDB025504
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025504/BDB025504.sdf
Basic Properties
Compound ID
E3L025504
Internal ID
BDB025504
Molecular formula
C21H27N5O3S
Molecular weight
429.546000
Exact mass
429.183461
XLogP
2.2537
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
LIAWKYWPOZAOBM-UHFFFAOYSA-N
SMILES
Cc1cccc2c1NCCC2C(=O)n1nc(N)c2c1CN(S(=O)(=O)C1CCC1)CC2
Aliases
BDBM552011 (preferred) US11312723, Example 184 (source_name) BDBM552011 (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:BDBM552011 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552011 Open - 10.7270/Q2XK8JRC
PubChem CID155330772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1NCCC2C(=O)n1nc(N)c2c1CN(S(=O)(=O)C1CCC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025504/BDB025504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025504/BDB025504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025504/BDB025504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025504/BDB025504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025504/BDB025504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM552011 IC50 11000 nM Low DOI: 10.7270/Q2XK8JRC 1