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BDBM50023101

E3L044449
Internal ID: BDB044449
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044449/BDB044449.sdf
Basic Properties
Compound ID
E3L044449
Internal ID
BDB044449
Molecular formula
C31H48N4O7
Molecular weight
588.746000
Exact mass
588.352300
XLogP
2.3483
TPSA
158.3900
HBA / HBD
7 / 5
Rotatable bonds
13
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
IKGNWHVZQVNYTA-VLYBMZSBSA-N
SMILES
CNC(=O)C1(C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CO1
Aliases
BDBM50023101 (preferred) (1-{1-[1-Cyclohexylmethyl-2-hydroxy-3-(2-methylcarbamoyl-oxiranyl)-propylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50023101 (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:BDBM50023101 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023101 Open - 10.1021/jm00394a008 PMID: 3312604
PubChem CID13877814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C1(C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044449/BDB044449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044449/BDB044449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044449/BDB044449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044449/BDB044449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044449/BDB044449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023101 IC50 40 nM High DOI: 10.1021/jm00394a008
PMID: 3312604 		1