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BDBM18039

E3L000342
Internal ID: BDB000342
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000342/BDB000342.sdf
Basic Properties
Compound ID
E3L000342
Internal ID
BDB000342
Molecular formula
C22H25N5O
Molecular weight
375.476000
Exact mass
375.205910
XLogP
4.0148
TPSA
91.9800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 173.00000000 nM
1 activity record(s) imported
InChIKey
MLSVRCGEBXIIQO-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c3ccccc3n(CCCOC)c2c1
Aliases
BDBM18039 (preferred) 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine (source_name) BDBM18039 (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:BDBM18039 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18039 Open - 10.1016/j.ab.2006.10.017 PMID: 17113558
PubChem CID6914626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(N)c1-c1ccc2c3ccccc3n(CCCOC)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000342/BDB000342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000342/BDB000342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000342/BDB000342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000342/BDB000342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000342/BDB000342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18039 IC50 173 nM Moderate DOI: 10.1016/j.ab.2006.10.017
PMID: 17113558 		1