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BDBM50015992

E3L043872
Internal ID: BDB043872
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043872/BDB043872.sdf
Basic Properties
Compound ID
E3L043872
Internal ID
BDB043872
Molecular formula
C38H60N4O6
Molecular weight
668.920000
Exact mass
668.451286
XLogP
5.4981
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
19
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
QCRXTYWENHEHMM-UCJDAUIDSA-N
SMILES
C=CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C
Aliases
BDBM50015992 (preferred) (2RS)-{1-[1-(1-Cyclohexylmethyl-2-hydroxy-4-isobutylcarbamoyl-pent-4-enylcarbamoyl)-hex-5-enylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50015992 (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:BDBM50015992 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015992 Open - 10.1021/jm00163a059 PMID: 2404121
PubChem CID44348410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043872/BDB043872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043872/BDB043872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043872/BDB043872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043872/BDB043872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043872/BDB043872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50015992 IC50 18 nM High DOI: 10.1021/jm00163a059
PMID: 2404121 		1