< Back to small molecule database

BDBM50023126

E3L044472
Internal ID: BDB044472
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044472/BDB044472.sdf
Basic Properties
Compound ID
E3L044472
Internal ID
BDB044472
Molecular formula
C37H61N5O6
Molecular weight
671.924000
Exact mass
671.462185
XLogP
4.0935
TPSA
149.1000
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
IBMYWSKESWRQPR-LKZKAFSPSA-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)NCC(C)(C)CN(C)C
Aliases
BDBM50023126 (preferred) BDBM50023126 (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:BDBM50023126 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023126 Open - 10.1021/jm00394a008 PMID: 3312604
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)NCC(C)(C)CN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044472/BDB044472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044472/BDB044472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044472/BDB044472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044472/BDB044472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044472/BDB044472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023126 IC50 25 nM High DOI: 10.1021/jm00394a008
PMID: 3312604 		1