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BDBM186836

E3L007882
Internal ID: BDB007882
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007882/BDB007882.sdf
Basic Properties
Compound ID
E3L007882
Internal ID
BDB007882
Molecular formula
C26H28N4OS
Molecular weight
444.604000
Exact mass
444.198383
XLogP
4.9739
TPSA
72.9400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LRLXLIQZQCBDLR-UHFFFAOYSA-N
SMILES
Cc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
Aliases
BDBM186836 (preferred) US9670157, 2 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-2-methyl-benzylamide (source_name) BDBM186836 (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:BDBM186836 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM186836 Open - 10.7270/Q2F769QG
PubChem CID86290253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007882/BDB007882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007882/BDB007882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007882/BDB007882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007882/BDB007882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007882/BDB007882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM186836 IC50 >10000 nM Low DOI: 10.7270/Q2F769QG 1