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BDBM50046781

E3L044881
Internal ID: BDB044881
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044881/BDB044881.sdf
Basic Properties
Compound ID
E3L044881
Internal ID
BDB044881
Molecular formula
C35H53N5O6
Molecular weight
639.838000
Exact mass
639.399584
XLogP
2.7679
TPSA
156.8800
HBA / HBD
7 / 5
Rotatable bonds
16
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
XSSDXQDEHHKCMR-QCZWDIFZSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Aliases
BDBM50046781 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(1H-pyrazol-3-yl)-ethyl]-4-morpholin-4-yl-4-oxo-butyramide (source_name) BDBM50046781 (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:BDBM50046781 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046781 Open - 10.1021/jm00056a005 PMID: 8474101
PubChem CID9986603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044881/BDB044881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044881/BDB044881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044881/BDB044881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044881/BDB044881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044881/BDB044881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046781 IC50 3.5 nM Very high DOI: 10.1021/jm00056a005
PMID: 8474101 		1