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US20240059691, Example 4471

E3L032520
Internal ID: BDB032520
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032520/BDB032520.sdf
Basic Properties
Compound ID
E3L032520
Internal ID
BDB032520
Molecular formula
C21H19F3N8
Molecular weight
440.433000
Exact mass
440.168477
XLogP
3.4546
TPSA
97.7800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
IRPCNDSTFGMSKM-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(NCc3ccnc(N4CCn5c(nnc5C(F)(F)F)C4)c3)ccc12
Aliases
BDBM652751 (preferred) US20240059691, Example 4471 (source_name) BDBM652751 (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:BDBM652751 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652751 Open - 10.7270/Q2NG4VVD
PubChem CID171362857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(NCc3ccnc(N4CCn5c(nnc5C(F)(F)F)C4)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032520/BDB032520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032520/BDB032520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032520/BDB032520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032520/BDB032520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032520/BDB032520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652751 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1