< Back to small molecule database

BDBM187105

E3L007886
Internal ID: BDB007886
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007886/BDB007886.sdf
Basic Properties
Compound ID
E3L007886
Internal ID
BDB007886
Molecular formula
C26H26F4N6O
Molecular weight
514.527000
Exact mass
514.210422
XLogP
4.3396
TPSA
90.7600
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
PKZHZUNPMZRBCV-UHFFFAOYSA-N
SMILES
Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4C)c(C(F)(F)F)n3)cc2)c1
Aliases
BDBM187105 (preferred) US9670157, 119 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-benzyl]-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-3-fluoro-2-methyl-benzylamide (source_name) BDBM187105 (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:BDBM187105 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM187105 Open - 10.7270/Q2F769QG
PubChem CID86290530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4C)c(C(F)(F)F)n3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007886/BDB007886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007886/BDB007886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007886/BDB007886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007886/BDB007886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007886/BDB007886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM187105 IC50 >40000 nM Low DOI: 10.7270/Q2F769QG 1