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BDBM50022609

E3L044195
Internal ID: BDB044195
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044195/BDB044195.sdf
Basic Properties
Compound ID
E3L044195
Internal ID
BDB044195
Molecular formula
C31H51N3O5
Molecular weight
545.765000
Exact mass
545.382872
XLogP
4.8794
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
13
Heavy atoms / rings
39 / 2
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
XCDONWZWXBVHNA-OXCFDMGDSA-N
SMILES
CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022609 (preferred) {1-[1-(1-Cyclohexylmethyl-2-hydroxy-5-methyl-hexylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022609 (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:BDBM50022609 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022609 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044195/BDB044195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044195/BDB044195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044195/BDB044195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044195/BDB044195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044195/BDB044195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022609 IC50 200 nM Moderate DOI: 10.1021/jm00120a005
PMID: 3143009 		1