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BDBM50280998

E3L050876
Internal ID: BDB050876
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050876/BDB050876.sdf
Basic Properties
Compound ID
E3L050876
Internal ID
BDB050876
Molecular formula
C32H52N4O7S
Molecular weight
636.856000
Exact mass
636.355671
XLogP
1.9058
TPSA
157.3000
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 202.00000000 nM
1 activity record(s) imported
InChIKey
GNWBVFNYIXWJJZ-QYIDTEORSA-N
SMILES
C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(Cc2ccccc2)CC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50280998 (preferred) (2S)-N-[(2S,3R,4S)-1-(4-benzylcyclohexyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide (source_name) BDBM50280998 (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:BDBM50280998 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280998 Open - 10.1016/S0960-894X(01)81029-5
PubChem CID10258546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(Cc2ccccc2)CC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050876/BDB050876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050876/BDB050876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050876/BDB050876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050876/BDB050876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050876/BDB050876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280998 IC50 202 nM Moderate DOI: 10.1016/S0960-894X(01)81029-5 1