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US10364238, Example 2

E3L017443
Internal ID: BDB017443
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB017443/BDB017443.sdf
Basic Properties
Compound ID
E3L017443
Internal ID
BDB017443
Molecular formula
C25H24FN5O3
Molecular weight
461.497000
Exact mass
461.186318
XLogP
2.8013
TPSA
104.1700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
HICYNMRHZGAFMT-UHFFFAOYSA-N
SMILES
COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F
Aliases
BDBM408666 (preferred) US10364238, Example 2 (source_name) BDBM408666 (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:BDBM408666 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408666 Open - 10.7270/Q2MG7SP5
PubChem CID121365045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017443/BDB017443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017443/BDB017443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017443/BDB017443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017443/BDB017443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017443/BDB017443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM408666 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1