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BDBM50367712

E3L054240
Internal ID: BDB054240
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054240/BDB054240.sdf
Basic Properties
Compound ID
E3L054240
Internal ID
BDB054240
Molecular formula
C35H53N5O5
Molecular weight
623.839000
Exact mass
623.404670
XLogP
3.8184
TPSA
149.5200
HBA / HBD
6 / 5
Rotatable bonds
20
Heavy atoms / rings
45 / 2
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
IWTGIFJJNUPIOB-OZIPUQOZSA-N
SMILES
CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC
Aliases
BDBM50367712 (preferred) (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide (source_name) BDBM50367712 (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:BDBM50367712 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367712 Open - 10.1021/jm00402a021 PMID: 3290485
PubChem CID56657671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054240/BDB054240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054240/BDB054240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054240/BDB054240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054240/BDB054240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054240/BDB054240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367712 IC50 350 nM Moderate DOI: 10.1021/jm00402a021
PMID: 3290485 		1