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BDBM347301

E3L015826
Internal ID: BDB015826
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015826/BDB015826.sdf
Basic Properties
Compound ID
E3L015826
Internal ID
BDB015826
Molecular formula
C39H45N3O5
Molecular weight
635.805000
Exact mass
635.335922
XLogP
6.2863
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
WRPDUUMEILLOKT-YSJNHPSYSA-N
SMILES
Cc1cccc(C)c1NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(Oc2ccccc2)c1)C(C)C
Aliases
BDBM347301 (preferred) (4S,5S)-N-(2,6-dimethylphenyl)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]butanoyl]amino]-6-phenylhexanamide (source_name) BDBM347301 (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:BDBM347301 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347301 Open - 10.7270/Q2HD7XR3
PubChem CID86582797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(Oc2ccccc2)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015826/BDB015826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015826/BDB015826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015826/BDB015826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015826/BDB015826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015826/BDB015826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347301 IC50 >30000 nM Low DOI: 10.7270/Q2HD7XR3 1