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BDBM50268123

E3L050449
Internal ID: BDB050449
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050449/BDB050449.sdf
Basic Properties
Compound ID
E3L050449
Internal ID
BDB050449
Molecular formula
C21H26N4O
Molecular weight
350.466000
Exact mass
350.210661
XLogP
3.6699
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 1930.00000000 nM
1 activity record(s) imported
InChIKey
XUNJGGRYUJRMES-UHFFFAOYSA-N
SMILES
CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCC(=O)NC)[nH]c12
Aliases
BDBM50268123 (preferred) 3-[7-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-3-methyl-1H-indol-2-yl]-N-methylpropanamide (source_name) BDBM50268123 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50268123 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268123 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID137644746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCC(=O)NC)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050449/BDB050449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050449/BDB050449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050449/BDB050449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050449/BDB050449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050449/BDB050449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268123 IC50 1930 nM Low DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1