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BDBM40383

E3L002050
Internal ID: BDB002050
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002050/BDB002050.sdf
Basic Properties
Compound ID
E3L002050
Internal ID
BDB002050
Molecular formula
C19H24N2O3
Molecular weight
328.412000
Exact mass
328.178693
XLogP
2.6311
TPSA
64.3500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JNWKHNANKUHZDT-UHFFFAOYSA-N
SMILES
CC(=O)c1c(C)nn(CC(O)COc2ccc3c(c2)CCC3)c1C
Aliases
BDBM40383 (preferred) 1-{1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone (source_name) BDBM40383 (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:BDBM40383 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40383 Open - 10.7270/Q2BC3WZZ
PubChem CID2962051 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(C)nn(CC(O)COc2ccc3c(c2)CCC3)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002050/BDB002050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002050/BDB002050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002050/BDB002050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002050/BDB002050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002050/BDB002050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40383 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1