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BDBM416926

E3L017546
Internal ID: BDB017546
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB017546/BDB017546.sdf
Basic Properties
Compound ID
E3L017546
Internal ID
BDB017546
Molecular formula
C30H26F4N6O
Molecular weight
562.571000
Exact mass
562.210422
XLogP
5.7019
TPSA
108.7600
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UXNXMBYCBRBRFD-UHFFFAOYSA-N
SMILES
N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
Aliases
BDBM416926 (preferred) (+)-1-(3-(aminomethyl)phenyl)-N-(5-((3-cyanophenyl)(cyclopropyl-methylamino)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (source_name) BDBM416926 (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:BDBM416926 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM416926 Open - 10.1021/acs.jmedchem.1c00511 PMID: 34436898
PubChem CID118355809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017546/BDB017546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017546/BDB017546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017546/BDB017546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017546/BDB017546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017546/BDB017546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM416926 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.1c00511
PMID: 34436898 		1