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BDBM50022943

E3L044320
Internal ID: BDB044320
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044320/BDB044320.sdf
Basic Properties
Compound ID
E3L044320
Internal ID
BDB044320
Molecular formula
C44H64N8O7
Molecular weight
817.045000
Exact mass
816.489796
XLogP
4.5776
TPSA
213.3700
HBA / HBD
9 / 6
Rotatable bonds
22
Heavy atoms / rings
59 / 3
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
FSBRFHWWWGKJDR-YABAZIRISA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50022943 (preferred) BDBM50022943 (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:BDBM50022943 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022943 Open - 10.1021/jm00389a004 PMID: 3295239
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044320/BDB044320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044320/BDB044320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044320/BDB044320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044320/BDB044320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044320/BDB044320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022943 IC50 3100 nM Low DOI: 10.1021/jm00389a004
PMID: 3295239 		1