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BDBM50029581

E3L044646
Internal ID: BDB044646
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044646/BDB044646.sdf
Basic Properties
Compound ID
E3L044646
Internal ID
BDB044646
Molecular formula
C33H54N3O6P
Molecular weight
619.784000
Exact mass
619.375023
XLogP
5.1530
TPSA
133.8300
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
YZFLYZZCBREZPZ-NURRVULESA-N
SMILES
CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Aliases
BDBM50029581 (preferred) BDBM50029581 (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:BDBM50029581 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029581 Open - 10.1021/jm00022a022 PMID: 7473584
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044646/BDB044646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044646/BDB044646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044646/BDB044646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044646/BDB044646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044646/BDB044646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50029581 IC50 44 nM High DOI: 10.1021/jm00022a022
PMID: 7473584 		2 source records