< Back to small molecule database

BDBM50434432

E3L055989
Internal ID: BDB055989
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055989/BDB055989.sdf
Basic Properties
Compound ID
E3L055989
Internal ID
BDB055989
Molecular formula
C26H36ClN5O4
Molecular weight
518.058000
Exact mass
517.245582
XLogP
2.9140
TPSA
121.0200
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 6.70000000 nM
1 activity record(s) imported
InChIKey
RBMYKBJTURYGSP-AGHHOFFYSA-N
SMILES
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cc(OC)ccn1
Aliases
BDBM50434432 (preferred) (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(4-methoxy-2-pyridinyl)hexanamide (source_name) BDBM50434432 (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:BDBM50434432 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434432 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
PubChem CID71660151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cc(OC)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055989/BDB055989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055989/BDB055989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055989/BDB055989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055989/BDB055989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055989/BDB055989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434432 IC50 6.7 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1