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BDBM50022966

E3L044340
Internal ID: BDB044340
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044340/BDB044340.sdf
Basic Properties
Compound ID
E3L044340
Internal ID
BDB044340
Molecular formula
C35H54N6O6
Molecular weight
654.853000
Exact mass
654.410483
XLogP
3.5514
TPSA
174.5400
HBA / HBD
7 / 6
Rotatable bonds
16
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
IKKOPELNEKNAMF-KRCBVYEFSA-N
SMILES
CC(C)CC(=O)NC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022966 (preferred) BDBM50022966 (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:BDBM50022966 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022966 Open - 10.1021/jm00390a018 PMID: 3298652
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)NC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044340/BDB044340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044340/BDB044340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044340/BDB044340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044340/BDB044340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044340/BDB044340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022966 IC50 50 nM High DOI: 10.1021/jm00390a018
PMID: 3298652 		1