< Back to small molecule database

4-(1-methyl-3-indolyl)-N-propan-2-ylbutanamide

E3L002026
Internal ID: BDB002026
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002026/BDB002026.sdf
Basic Properties
Compound ID
E3L002026
Internal ID
BDB002026
Molecular formula
C16H22N2O
Molecular weight
258.365000
Exact mass
258.173213
XLogP
3.0256
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KBGBJGTYOSDAFM-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)CCCc1cn(C)c2ccccc12
Aliases
BDBM40359 (preferred) 4-(1-methyl-3-indolyl)-N-propan-2-ylbutanamide (source_name) BDBM40359 (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:BDBM40359 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40359 Open - 10.7270/Q2BC3WZZ
PubChem CID3238185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=O)CCCc1cn(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002026/BDB002026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002026/BDB002026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002026/BDB002026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002026/BDB002026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002026/BDB002026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40359 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1