< Back to small molecule database

BDBM50011347

E3L043678
Internal ID: BDB043678
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043678/BDB043678.sdf
Basic Properties
Compound ID
E3L043678
Internal ID
BDB043678
Molecular formula
C48H73N9O6
Molecular weight
872.169000
Exact mass
871.568381
XLogP
4.3548
TPSA
224.5300
HBA / HBD
9 / 7
Rotatable bonds
24
Heavy atoms / rings
63 / 4
Activity summary
IC50 unknown 0.29000000 nM
1 activity record(s) imported
InChIKey
HVUWIXKTJXRPID-GDPXIWGCSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50011347 (preferred) BDBM50011347 (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:BDBM50011347 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011347 Open - 10.1021/jm00106a026 PMID: 1995887
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@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043678/BDB043678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043678/BDB043678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043678/BDB043678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043678/BDB043678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043678/BDB043678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011347 IC50 0.29 nM Very high DOI: 10.1021/jm00106a026
PMID: 1995887 		1