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BDBM45669

E3L002799
Internal ID: BDB002799
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002799/BDB002799.sdf
Basic Properties
Compound ID
E3L002799
Internal ID
BDB002799
Molecular formula
C18H22ClNO3
Molecular weight
335.831000
Exact mass
335.128821
XLogP
3.7863
TPSA
40.4600
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GTRXJYISJOBLEB-UHFFFAOYSA-N
SMILES
COc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC
Aliases
BDBM45669 (preferred) 2-chloro-1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one (source_name) BDBM45669 (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:BDBM45669 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45669 Open - 10.7270/Q21G0JQS
PubChem CID2526884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002799/BDB002799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002799/BDB002799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002799/BDB002799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002799/BDB002799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002799/BDB002799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45669 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1