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BDBM50280489

E3L050870
Internal ID: BDB050870
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050870/BDB050870.sdf
Basic Properties
Compound ID
E3L050870
Internal ID
BDB050870
Molecular formula
C31H48F2N4O5
Molecular weight
594.744000
Exact mass
594.359277
XLogP
3.6718
TPSA
139.6200
HBA / HBD
6 / 4
Rotatable bonds
17
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 16.00000000 nM
3 activity record(s) imported
InChIKey
QNZBFRKAECKBST-GSDHBNRESA-N
SMILES
CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN
Aliases
BDBM50280489 (preferred) BDBM50280489 (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:BDBM50280489 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280489 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](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050870/BDB050870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050870/BDB050870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050870/BDB050870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050870/BDB050870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050870/BDB050870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280489 IC50 22 nM High DOI: 10.1016/S0960-894X(00)80383-2 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280489 IC50 16 nM High DOI: 10.1016/S0960-894X(00)80383-2 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280489 IC50 3000 nM Low DOI: 10.1016/S0960-894X(00)80383-2 1