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BDBM50608291

E3L063009
Internal ID: BDB063009
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB063009/BDB063009.sdf
Basic Properties
Compound ID
E3L063009
Internal ID
BDB063009
Molecular formula
C37H58N4O6
Molecular weight
654.893000
Exact mass
654.435636
XLogP
4.7048
TPSA
167.6300
HBA / HBD
8 / 5
Rotatable bonds
20
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
XGJIQFLQIRKWDZ-AKVUPKOTSA-N
SMILES
COc1ccc(C[C@@H](CC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)CC(CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Aliases
BDBM50608291 (preferred) BDBM50608291 (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:BDBM50608291 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608291 Open - 10.7270/Q2JH3RCX PMID: 31759729
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@@H](CC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)CC(CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063009/BDB063009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063009/BDB063009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063009/BDB063009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063009/BDB063009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063009/BDB063009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50608291 IC50 14 nM High DOI: 10.7270/Q2JH3RCX
PMID: 31759729 		1