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BDBM50000549

E3L043071
Internal ID: BDB043071
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043071/BDB043071.sdf
Basic Properties
Compound ID
E3L043071
Internal ID
BDB043071
Molecular formula
C44H66N8O8
Molecular weight
835.060000
Exact mass
834.500361
XLogP
3.3402
TPSA
236.7600
HBA / HBD
10 / 8
Rotatable bonds
22
Heavy atoms / rings
60 / 3
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
KSMBSRZMXQIWHU-GSJMOOKZSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[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(=O)NCc1ccccn1
Aliases
BDBM50000549 (preferred) BDBM50000549 (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:BDBM50000549 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000549 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)C)[C@@H](O)[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(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043071/BDB043071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043071/BDB043071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043071/BDB043071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043071/BDB043071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043071/BDB043071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50000549 IC50 350 nM Moderate DOI: 10.1021/jm00389a004
PMID: 3295239 		1