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BDBM50016027

E3L043887
Internal ID: BDB043887
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043887/BDB043887.sdf
Basic Properties
Compound ID
E3L043887
Internal ID
BDB043887
Molecular formula
C38H56N4O6
Molecular weight
664.888000
Exact mass
664.419986
XLogP
4.0467
TPSA
149.1600
HBA / HBD
6 / 5
Rotatable bonds
20
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 29000.00000000 nM
1 activity record(s) imported
InChIKey
MYHICFCFBKQWTJ-SRYMTTIWSA-N
SMILES
CC(C)CC(=O)N[C@@H](Cc1ccccc1)C1OC1CC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Aliases
BDBM50016027 (preferred) BDBM50016027 (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:BDBM50016027 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016027 Open - 10.1021/jm00164a058 PMID: 2405159
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@@H](Cc1ccccc1)C1OC1CC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043887/BDB043887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043887/BDB043887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043887/BDB043887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043887/BDB043887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043887/BDB043887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016027 IC50 29000 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1