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BDBM40392

E3L002059
Internal ID: BDB002059
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002059/BDB002059.sdf
Basic Properties
Compound ID
E3L002059
Internal ID
BDB002059
Molecular formula
C17H25NO4
Molecular weight
307.390000
Exact mass
307.178358
XLogP
3.0600
TPSA
68.3900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RFLQEZYPIYOZPU-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(C)(C)C2
Aliases
BDBM40392 (preferred) 2-propan-2-yloxyethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate (source_name) BDBM40392 (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:BDBM40392 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40392 Open - 10.7270/Q2BC3WZZ
PubChem CID3162310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(C)(C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002059/BDB002059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002059/BDB002059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002059/BDB002059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002059/BDB002059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002059/BDB002059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40392 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1