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BDBM45333

E3L002464
Internal ID: BDB002464
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002464/BDB002464.sdf
Basic Properties
Compound ID
E3L002464
Internal ID
BDB002464
Molecular formula
C12H16N4
Molecular weight
216.288000
Exact mass
216.137497
XLogP
1.9813
TPSA
67.5900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YWIMPGSKZAOEPV-UHFFFAOYSA-N
SMILES
CCCc1nc2n[nH]c(N)c2c2c1CCC2
Aliases
BDBM45333 (preferred) 5-Propyl-3,6,7,8-tetrahydrocyclopenta[d]pyrazolo[3,4-b]pyridin-1-amine (source_name) BDBM45333 (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:BDBM45333 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45333 Open - 10.7270/Q21G0JQS
PubChem CID664932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2n[nH]c(N)c2c2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002464/BDB002464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002464/BDB002464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002464/BDB002464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002464/BDB002464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002464/BDB002464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45333 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1