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BDBM40341

E3L002008
Internal ID: BDB002008
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002008/BDB002008.sdf
Basic Properties
Compound ID
E3L002008
Internal ID
BDB002008
Molecular formula
C17H21N3O5
Molecular weight
347.371000
Exact mass
347.148121
XLogP
2.2173
TPSA
92.8900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GHFUXARNTUREFC-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)N1CCOCC1
Aliases
BDBM40341 (preferred) ethyl 5-methoxy-3-(morpholine-4-carbonylamino)-1H-indole-2-carboxylate (source_name) BDBM40341 (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:BDBM40341 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40341 Open - 10.7270/Q2BC3WZZ
PubChem CID660697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002008/BDB002008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002008/BDB002008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002008/BDB002008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002008/BDB002008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002008/BDB002008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40341 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1