< Back to small molecule database

Morpholinomethyl macrocycle derivative 35

E3L043167
Internal ID: BDB043167
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043167/BDB043167.sdf
Basic Properties
Compound ID
E3L043167
Internal ID
BDB043167
Molecular formula
C37H57N5O9
Molecular weight
715.889000
Exact mass
715.415628
XLogP
1.1133
TPSA
198.6200
HBA / HBD
11 / 5
Rotatable bonds
11
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
ZSPUXSIPYOHJGU-WMPLLBGISA-N
SMILES
CC(C)(N)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50003165 (preferred) Morpholinomethyl macrocycle derivative 35 (source_name) BDBM50003165 (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:BDBM50003165 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003165 Open - 10.1021/jm00099a004 PMID: 1433190
PubChem CID10032774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(N)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043167/BDB043167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043167/BDB043167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043167/BDB043167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043167/BDB043167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043167/BDB043167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003165 IC50 1.1 nM Very high DOI: 10.1021/jm00099a004
PMID: 1433190 		1