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BDBM186835

E3L007881
Internal ID: BDB007881
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007881/BDB007881.sdf
Basic Properties
Compound ID
E3L007881
Internal ID
BDB007881
Molecular formula
C25H26N4OS
Molecular weight
430.577000
Exact mass
430.182732
XLogP
4.6654
TPSA
72.9400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SJVAITNWGSDKNM-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)n1
Aliases
BDBM186835 (preferred) US9670157, 1 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide (source_name) BDBM186835 (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:BDBM186835 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM186835 Open - 10.7270/Q2F769QG
PubChem CID86290252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007881/BDB007881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007881/BDB007881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007881/BDB007881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007881/BDB007881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007881/BDB007881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM186835 IC50 >10000 nM Low DOI: 10.7270/Q2F769QG 1