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BDBM50280492

E3L050873
Internal ID: BDB050873
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050873/BDB050873.sdf
Basic Properties
Compound ID
E3L050873
Internal ID
BDB050873
Molecular formula
C32H50F2N4O5
Molecular weight
608.771000
Exact mass
608.374927
XLogP
4.0140
TPSA
130.8300
HBA / HBD
6 / 3
Rotatable bonds
17
Heavy atoms / rings
43 / 2
Activity summary
IC50 unknown 40000.00000000 nM
1 activity record(s) imported
InChIKey
YKTLVHADOSXGLD-QKDODKLFSA-N
SMILES
CCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C
Aliases
BDBM50280492 (preferred) BDBM50280492 (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:BDBM50280492 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280492 Open - 10.1016/S0960-894X(00)80383-2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050873/BDB050873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050873/BDB050873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050873/BDB050873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050873/BDB050873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050873/BDB050873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280492 IC50 40000 nM Low DOI: 10.1016/S0960-894X(00)80383-2 1