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BDBM50046841

E3L044917
Internal ID: BDB044917
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044917/BDB044917.sdf
Basic Properties
Compound ID
E3L044917
Internal ID
BDB044917
Molecular formula
C38H58N4O6
Molecular weight
666.904000
Exact mass
666.435636
XLogP
4.5467
TPSA
140.2300
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
KLNHCORKYXXGEP-JWEFNPAHSA-N
SMILES
CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50046841 (preferred) BDBM50046841 (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:BDBM50046841 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046841 Open - 10.1021/jm00056a007 PMID: 8474103
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044917/BDB044917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044917/BDB044917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044917/BDB044917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044917/BDB044917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044917/BDB044917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046841 IC50 350 nM Moderate DOI: 10.1021/jm00056a007
PMID: 8474103 		1