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BDBM50330361

E3L052894
Internal ID: BDB052894
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052894/BDB052894.sdf
Basic Properties
Compound ID
E3L052894
Internal ID
BDB052894
Molecular formula
C39H56N4O3
Molecular weight
628.902000
Exact mass
628.435242
XLogP
5.6487
TPSA
116.4800
HBA / HBD
5 / 5
Rotatable bonds
20
Heavy atoms / rings
46 / 3
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
BTJIOQIVSIPVBA-XIWJLPDVSA-N
SMILES
CCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(-c2ccccc2)cc1)C(C)C)C(=O)NCCCc1ccccc1
Aliases
BDBM50330361 (preferred) (2S)-2-((S)-2-((2R,3S)-3-amino-6-(biphenyl-4-yl)-2-hydroxyhexylamino)-3-methylbutanamido)-4-methyl-N-(3-phenylpropyl)hexanamide (source_name) BDBM50330361 (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:BDBM50330361 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330361 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52945900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(-c2ccccc2)cc1)C(C)C)C(=O)NCCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052894/BDB052894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052894/BDB052894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052894/BDB052894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052894/BDB052894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052894/BDB052894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330361 IC50 4 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1