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BDBM50283014

E3L050971
Internal ID: BDB050971
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050971/BDB050971.sdf
Basic Properties
Compound ID
E3L050971
Internal ID
BDB050971
Molecular formula
C33H53N3O6
Molecular weight
587.802000
Exact mass
587.393436
XLogP
4.4064
TPSA
136.9900
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 0.42000000 nM
1 activity record(s) imported
InChIKey
CDGWOGZDSHKEGK-MYHRABSESA-N
SMILES
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50283014 (preferred) {(S)-1-[(S)-1-((1S,2R,3S)-1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-but-3-enylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50283014 (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:BDBM50283014 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50283014 Open - 10.1016/S0960-894X(01)80557-6
PubChem CID44303995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050971/BDB050971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050971/BDB050971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050971/BDB050971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050971/BDB050971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050971/BDB050971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50283014 IC50 0.42 nM Very high DOI: 10.1016/S0960-894X(01)80557-6 1