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US11312723, Example 190

E3L025510
Internal ID: BDB025510
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025510/BDB025510.sdf
Basic Properties
Compound ID
E3L025510
Internal ID
BDB025510
Molecular formula
C17H20N4O2
Molecular weight
312.373000
Exact mass
312.158626
XLogP
2.0860
TPSA
82.1700
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
ZXHANPDQLTYXJP-LBPRGKRZSA-N
SMILES
Cc1cccc2c1NCC[C@@H]2C(=O)n1nc2c(c1N)COCC2
Aliases
BDBM552017 (preferred) US11312723, Example 190 (source_name) BDBM552017 (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:BDBM552017 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552017 Open - 10.7270/Q2XK8JRC
PubChem CID155316112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1NCC[C@@H]2C(=O)n1nc2c(c1N)COCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025510/BDB025510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025510/BDB025510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025510/BDB025510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025510/BDB025510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025510/BDB025510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM552017 IC50 50 nM High DOI: 10.7270/Q2XK8JRC 1