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BDBM50011341

E3L043673
Internal ID: BDB043673
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043673/BDB043673.sdf
Basic Properties
Compound ID
E3L043673
Internal ID
BDB043673
Molecular formula
C46H72N8O8
Molecular weight
865.130000
Exact mass
864.547311
XLogP
3.3305
TPSA
240.1500
HBA / HBD
9 / 7
Rotatable bonds
24
Heavy atoms / rings
62 / 4
Activity summary
IC50 unknown 0.28000000 nM
1 activity record(s) imported
InChIKey
OZQSEAMBXYNTDT-OAKHNGAUSA-N
SMILES
CC(C)CCNC(=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)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C
Aliases
BDBM50011341 (preferred) BDBM50011341 (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:BDBM50011341 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011341 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)CCNC(=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)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043673/BDB043673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043673/BDB043673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043673/BDB043673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043673/BDB043673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043673/BDB043673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011341 IC50 0.28 nM Very high DOI: 10.1021/jm00106a026
PMID: 1995887 		1