< Back to small molecule database

BDBM50281642

E3L050907
Internal ID: BDB050907
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050907/BDB050907.sdf
Basic Properties
Compound ID
E3L050907
Internal ID
BDB050907
Molecular formula
C32H54N4O5
Molecular weight
574.807000
Exact mass
574.409421
XLogP
5.1156
TPSA
129.6500
HBA / HBD
6 / 4
Rotatable bonds
14
Heavy atoms / rings
41 / 2
Activity summary
Ki unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
SHXBHHDCBHQKLF-ISYMSECWSA-N
SMILES
CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50281642 (preferred) tert-butyl N-[(1S,2S,4S)-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-[[(1S)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]carbamoyl]hexyl]carbamate (source_name) BDBM50281642 (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:BDBM50281642 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281642 Open - 10.1016/S0960-894X(00)80673-3
PubChem CID454914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050907/BDB050907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050907/BDB050907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050907/BDB050907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050907/BDB050907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050907/BDB050907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281642 Ki 1200 nM Low DOI: 10.1016/S0960-894X(00)80673-3 1