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BDBM50280494

E3L050875
Internal ID: BDB050875
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050875/BDB050875.sdf
Basic Properties
Compound ID
E3L050875
Internal ID
BDB050875
Molecular formula
C29H44F2N4O5
Molecular weight
566.690000
Exact mass
566.327977
XLogP
2.8916
TPSA
139.6200
HBA / HBD
6 / 4
Rotatable bonds
15
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
SUDWKZKPTSHHRS-YGOYIFOWSA-N
SMILES
COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1
Aliases
BDBM50280494 (preferred) BDBM50280494 (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:BDBM50280494 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280494 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 COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050875/BDB050875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050875/BDB050875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050875/BDB050875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050875/BDB050875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050875/BDB050875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280494 IC50 27000 nM Low DOI: 10.1016/S0960-894X(00)80383-2 1