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BDBM50012749

E3L043743
Internal ID: BDB043743
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043743/BDB043743.sdf
Basic Properties
Compound ID
E3L043743
Internal ID
BDB043743
Molecular formula
C33H52N5O7P
Molecular weight
661.781000
Exact mass
661.360436
XLogP
3.9027
TPSA
171.7400
HBA / HBD
8 / 5
Rotatable bonds
17
Heavy atoms / rings
46 / 3
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
FXFRHJXUUMKFPI-DZUOILHNSA-N
SMILES
COP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)OC
Aliases
BDBM50012749 (preferred) BDBM50012749 (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:BDBM50012749 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012749 Open - 10.1021/jm00164a011 PMID: 2105396
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043743/BDB043743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043743/BDB043743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043743/BDB043743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043743/BDB043743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043743/BDB043743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012749 IC50 47 nM High DOI: 10.1021/jm00164a011
PMID: 2105396 		1