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8-Bromo-6-methyl-2,3,4,9-tetrahydrocarbazol-1-one

E3L002600
Internal ID: BDB002600
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002600/BDB002600.sdf
Basic Properties
Compound ID
E3L002600
Internal ID
BDB002600
Molecular formula
C13H12BrNO
Molecular weight
278.149000
Exact mass
277.010226
XLogP
3.7578
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RSSWDLORGLOJNQ-UHFFFAOYSA-N
SMILES
Cc1cc(Br)c2[nH]c3c(c2c1)CCCC3=O
Aliases
BDBM45469 (preferred) 8-Bromo-6-methyl-2,3,4,9-tetrahydrocarbazol-1-one (source_name) BDBM45469 (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:BDBM45469 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45469 Open - 10.7270/Q21G0JQS
PubChem CID878508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Br)c2[nH]c3c(c2c1)CCCC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002600/BDB002600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002600/BDB002600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002600/BDB002600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002600/BDB002600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002600/BDB002600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45469 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1