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BDBM50016051

E3L043911
Internal ID: BDB043911
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043911/BDB043911.sdf
Basic Properties
Compound ID
E3L043911
Internal ID
BDB043911
Molecular formula
C37H56N4O5S
Molecular weight
668.945000
Exact mass
668.397142
XLogP
4.6224
TPSA
136.6300
HBA / HBD
6 / 5
Rotatable bonds
21
Heavy atoms / rings
47 / 2
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
VEEQHWGKBJRMCG-KSTJSZMBSA-N
SMILES
CC(C)CC(=O)N[C@H](CSCC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)Cc1ccccc1
Aliases
BDBM50016051 (preferred) (4S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[2-[(2S)-2-(3-methylbutanoylamino)-3-phenylpropyl]sulfanylacetyl]amino]heptanamide (source_name) BDBM50016051 (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:BDBM50016051 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016051 Open - 10.1021/jm00164a058 PMID: 2405159
PubChem CID44380671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@H](CSCC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043911/BDB043911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043911/BDB043911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043911/BDB043911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043911/BDB043911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043911/BDB043911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016051 IC50 18000 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1