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BDBM187113

E3L007890
Internal ID: BDB007890
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007890/BDB007890.sdf
Basic Properties
Compound ID
E3L007890
Internal ID
BDB007890
Molecular formula
C26H26F3N5O
Molecular weight
481.522000
Exact mass
481.208945
XLogP
4.8124
TPSA
85.8300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
VJTIBJURDVORHW-UHFFFAOYSA-N
SMILES
Cc1ccc2cc(Cn3ncc(C(=O)NCc4c(C)cc(CN)cc4C)c3C(F)(F)F)ccc2n1
Aliases
BDBM187113 (preferred) US9670157, 127 1-(2-Methyl-quinolin-6-ylmethyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-2,6-dimethyl-benzylamide (source_name) BDBM187113 (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:BDBM187113 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM187113 Open - 10.7270/Q2F769QG
PubChem CID90280088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc(Cn3ncc(C(=O)NCc4c(C)cc(CN)cc4C)c3C(F)(F)F)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007890/BDB007890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007890/BDB007890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007890/BDB007890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007890/BDB007890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007890/BDB007890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM187113 IC50 >40000 nM Low DOI: 10.7270/Q2F769QG 1