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BDBM50368239

E3L054262
Internal ID: BDB054262
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054262/BDB054262.sdf
Basic Properties
Compound ID
E3L054262
Internal ID
BDB054262
Molecular formula
C34H50N6O6
Molecular weight
638.810000
Exact mass
638.379183
XLogP
2.8674
TPSA
165.7500
HBA / HBD
7 / 5
Rotatable bonds
13
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 470.00000000 nM
2 activity record(s) imported
InChIKey
GMHADIRIDUBUJL-HIMXKBDZSA-N
SMILES
CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Aliases
BDBM50368239 (preferred) BDBM50368239 (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:BDBM50368239 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50368239 Open - 10.1021/jm00107a004 PMID: 2002469
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054262/BDB054262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054262/BDB054262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054262/BDB054262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054262/BDB054262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054262/BDB054262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50368239 IC50 470 nM Moderate DOI: 10.1021/jm00107a004
PMID: 2002469 		2 source records