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6-Chloro-2-methoxy-9-acridinamine

E3L000737
Internal ID: BDB000737
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000737/BDB000737.sdf
Basic Properties
Compound ID
E3L000737
Internal ID
BDB000737
Molecular formula
C14H11ClN2O
Molecular weight
258.708000
Exact mass
258.055991
XLogP
3.6322
TPSA
48.1400
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
IHHSSHCBRVYGJX-UHFFFAOYSA-N
SMILES
COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
Aliases
BDBM24710 (preferred) 6-Chloro-2-methoxy-9-acridinamine (source_name) BDBM24710 (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:BDBM24710 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24710 Open - 10.1016/s1074-5521(03)00071-1 PMID: 12725862
PubChem CID19080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000737/BDB000737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000737/BDB000737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000737/BDB000737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000737/BDB000737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000737/BDB000737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM24710 Ki >100000 nM Low DOI: 10.1016/s1074-5521(03)00071-1
PMID: 12725862 		1