< Back to small molecule database

Cgp 53820

E3L000005
Internal ID: BDB000005
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000005/BDB000005.sdf
Basic Properties
Compound ID
E3L000005
Internal ID
BDB000005
Molecular formula
C31H51N5O5
Molecular weight
573.779000
Exact mass
573.389020
XLogP
2.3097
TPSA
139.8700
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
41 / 2
Activity summary
IC50 > 58000.00000000 nM
1 activity record(s) imported
InChIKey
JNBVLGDICHLLTN-DZUOILHNSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Aliases
BDBM201 (preferred) Cgp 53820 (source_name) BDBM201 (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:BDBM201 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM201 Open - 10.1016/S0960-894X(01)80775-7
PubChem CID65023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000005/BDB000005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000005/BDB000005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000005/BDB000005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000005/BDB000005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000005/BDB000005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM201 IC50 >58000 nM Low DOI: 10.1016/S0960-894X(01)80775-7 1