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BDBM50028489

E3L044614
Internal ID: BDB044614
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044614/BDB044614.sdf
Basic Properties
Compound ID
E3L044614
Internal ID
BDB044614
Molecular formula
C30H41N3O6
Molecular weight
539.673000
Exact mass
539.299536
XLogP
2.1622
TPSA
133.8300
HBA / HBD
6 / 4
Rotatable bonds
14
Heavy atoms / rings
39 / 2
Activity summary
Ki unknown 670000.00000000 nM
1 activity record(s) imported
InChIKey
AWIHJRBIFNJYKC-CQJMVLFOSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)Cc1ccccc1)C(C)C
Aliases
BDBM50028489 (preferred) methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (source_name) BDBM50028489 (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:BDBM50028489 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028489 Open - 10.1021/jm00180a017 PMID: 6993683
PubChem CID90663501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)Cc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044614/BDB044614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044614/BDB044614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044614/BDB044614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044614/BDB044614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044614/BDB044614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028489 Ki 670000 nM Low DOI: 10.1021/jm00180a017
PMID: 6993683 		1