< Back to small molecule database

2-(3-nitro-9H-carbazol-9-yl)ethanol

E3L002857
Internal ID: BDB002857
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002857/BDB002857.sdf
Basic Properties
Compound ID
E3L002857
Internal ID
BDB002857
Molecular formula
C14H12N2O3
Molecular weight
256.261000
Exact mass
256.084792
XLogP
2.6950
TPSA
68.3000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FRRVCIIYVGIPQJ-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCO
Aliases
BDBM45727 (preferred) 2-(3-nitro-9H-carbazol-9-yl)ethanol (source_name) BDBM45727 (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:BDBM45727 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45727 Open - 10.7270/Q21G0JQS
PubChem CID1918739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002857/BDB002857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002857/BDB002857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002857/BDB002857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002857/BDB002857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002857/BDB002857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45727 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1