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BDBM50005300

E3L043255
Internal ID: BDB043255
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043255/BDB043255.sdf
Basic Properties
Compound ID
E3L043255
Internal ID
BDB043255
Molecular formula
C34H41N5O6
Molecular weight
615.731000
Exact mass
615.305684
XLogP
2.6934
TPSA
153.7200
HBA / HBD
7 / 4
Rotatable bonds
13
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 186.00000000 nM
1 activity record(s) imported
InChIKey
VTDMNAHHQZNLDD-SUFZYDOPSA-N
SMILES
COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
Aliases
BDBM50005300 (preferred) 4-Cyclohexyl-2-hydroxy-3-{3-(1H-imidazol-4-yl)-2-[2-(1-oxo-1,3-dihydro-isoindol-2-yl)-3-phenyl-propionylamino]-propionylamino}-butyric acid methyl ester (source_name) BDBM50005300 (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:BDBM50005300 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005300 Open - 10.1021/jm00083a005 PMID: 1548674
PubChem CID44380462 Open -
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(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043255/BDB043255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043255/BDB043255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043255/BDB043255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043255/BDB043255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043255/BDB043255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005300 IC50 186 nM Moderate DOI: 10.1021/jm00083a005
PMID: 1548674 		1