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BDBM50005304

E3L043259
Internal ID: BDB043259
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043259/BDB043259.sdf
Basic Properties
Compound ID
E3L043259
Internal ID
BDB043259
Molecular formula
C33H44N4O6
Molecular weight
592.737000
Exact mass
592.326085
XLogP
3.5850
TPSA
142.5200
HBA / HBD
6 / 4
Rotatable bonds
13
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 207.00000000 nM
1 activity record(s) imported
InChIKey
JTKRFZINMFPROJ-DZUIKGQPSA-N
SMILES
COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)n1cc2[nH]cccc-2c1=O
Aliases
BDBM50005304 (preferred) BDBM50005304 (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:BDBM50005304 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005304 Open - 10.1021/jm00083a005 PMID: 1548674
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)n1cc2[nH]cccc-2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043259/BDB043259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043259/BDB043259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043259/BDB043259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043259/BDB043259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043259/BDB043259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005304 IC50 207 nM Moderate DOI: 10.1021/jm00083a005
PMID: 1548674 		1