< Back to small molecule database

BDBM50024142

E3L044474
Internal ID: BDB044474
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044474/BDB044474.sdf
Basic Properties
Compound ID
E3L044474
Internal ID
BDB044474
Molecular formula
C43H54F2N8O7
Molecular weight
832.950000
Exact mass
832.408353
XLogP
3.4446
TPSA
212.5700
HBA / HBD
10 / 6
Rotatable bonds
20
Heavy atoms / rings
60 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
JPNUBJMDNMABFC-RDWYXHKHSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50024142 (preferred) BDBM50024142 (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:BDBM50024142 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024142 Open - 10.1021/jm00160a048 PMID: 3531517
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044474/BDB044474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044474/BDB044474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044474/BDB044474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044474/BDB044474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044474/BDB044474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024142 IC50 13 nM High DOI: 10.1021/jm00160a048
PMID: 3531517 		1