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BDBM50022946

E3L044323
Internal ID: BDB044323
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044323/BDB044323.sdf
Basic Properties
Compound ID
E3L044323
Internal ID
BDB044323
Molecular formula
C44H66N8O7
Molecular weight
819.061000
Exact mass
818.505446
XLogP
4.3694
TPSA
216.5300
HBA / HBD
9 / 7
Rotatable bonds
22
Heavy atoms / rings
59 / 3
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
FVPSZQZTICXJLT-AVTNSMPVSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50022946 (preferred) BDBM50022946 (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:BDBM50022946 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022946 Open - 10.1021/jm00389a004 PMID: 3295239
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](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044323/BDB044323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044323/BDB044323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044323/BDB044323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044323/BDB044323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044323/BDB044323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022946 IC50 220 nM Moderate DOI: 10.1021/jm00389a004
PMID: 3295239 		1