< Back to small molecule database

BDBM50023098

E3L044446
Internal ID: BDB044446
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044446/BDB044446.sdf
Basic Properties
Compound ID
E3L044446
Internal ID
BDB044446
Molecular formula
C34H55N5O6
Molecular weight
629.843000
Exact mass
629.415234
XLogP
3.0673
TPSA
149.1000
HBA / HBD
7 / 5
Rotatable bonds
16
Heavy atoms / rings
45 / 2
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
ONJDMLLUNWHMPL-JSRHHAARSA-N
SMILES
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C
Aliases
BDBM50023098 (preferred) (1-{1-[1-Cyclohexylmethyl-4-(2-dimethylamino-ethylcarbamoyl)-2-hydroxy-pent-4-enylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50023098 (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:BDBM50023098 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023098 Open - 10.1021/jm00394a008 PMID: 3312604
PubChem CID13877763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044446/BDB044446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044446/BDB044446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044446/BDB044446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044446/BDB044446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044446/BDB044446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023098 IC50 400 nM Moderate DOI: 10.1021/jm00394a008
PMID: 3312604 		1