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BDBM50023081

E3L044430
Internal ID: BDB044430
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044430/BDB044430.sdf
Basic Properties
Compound ID
E3L044430
Internal ID
BDB044430
Molecular formula
C40H57F2N9O6
Molecular weight
797.949000
Exact mass
797.439987
XLogP
3.3088
TPSA
222.3200
HBA / HBD
9 / 7
Rotatable bonds
20
Heavy atoms / rings
57 / 3
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
YRQGYDUIDCNXHW-YXKTVTGNSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50023081 (preferred) BDBM50023081 (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:BDBM50023081 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023081 Open - 10.1021/jm00393a026 PMID: 3309315
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044430/BDB044430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044430/BDB044430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044430/BDB044430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044430/BDB044430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044430/BDB044430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023081 IC50 2800 nM Low DOI: 10.1021/jm00393a026
PMID: 3309315 		1