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BDBM50046820

E3L044913
Internal ID: BDB044913
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044913/BDB044913.sdf
Basic Properties
Compound ID
E3L044913
Internal ID
BDB044913
Molecular formula
C39H61N5O5
Molecular weight
679.947000
Exact mass
679.467270
XLogP
4.4619
TPSA
134.2400
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
49 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
WHESDQYRTIPYOT-BTMBRXEJSA-N
SMILES
CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50046820 (preferred) BDBM50046820 (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:BDBM50046820 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046820 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)N1CCN(C)CC1)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/BDB044913/BDB044913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044913/BDB044913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044913/BDB044913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044913/BDB044913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044913/BDB044913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046820 IC50 >1000 nM Moderate DOI: 10.1021/jm00056a007
PMID: 8474103 		1