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BDBM50022037

E3L044102
Internal ID: BDB044102
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044102/BDB044102.sdf
Basic Properties
Compound ID
E3L044102
Internal ID
BDB044102
Molecular formula
C45H66N8O7
Molecular weight
831.072000
Exact mass
830.505446
XLogP
3.7302
TPSA
198.0900
HBA / HBD
9 / 6
Rotatable bonds
20
Heavy atoms / rings
60 / 4
Activity summary
IC50 unknown 127.00000000 nM
3 activity record(s) imported
InChIKey
IUPVSNKRLOPHMK-WRVQWQNJSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
Aliases
BDBM50022037 (preferred) BDBM50022037 (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:BDBM50022037 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022037 Open - 10.1021/jm00118a009 PMID: 3050088
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044102/BDB044102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044102/BDB044102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044102/BDB044102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044102/BDB044102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044102/BDB044102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022037 IC50 280 nM Moderate DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022037 IC50 310 nM Moderate DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022037 IC50 127 nM Moderate DOI: 10.1021/jm00118a009
PMID: 3050088 		1