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BDBM50010426

E3L043649
Internal ID: BDB043649
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043649/BDB043649.sdf
Basic Properties
Compound ID
E3L043649
Internal ID
BDB043649
Molecular formula
C40H61N7O7S
Molecular weight
784.037000
Exact mass
783.435318
XLogP
4.1588
TPSA
214.7300
HBA / HBD
11 / 6
Rotatable bonds
20
Heavy atoms / rings
55 / 3
Activity summary
IC50 unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
LBVJFOCCJXTDLM-PMKJXMQSSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM50010426 (preferred) BDBM50010426 (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:BDBM50010426 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010426 Open - 10.1021/jm00115a016 PMID: 1956045
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[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043649/BDB043649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043649/BDB043649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043649/BDB043649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043649/BDB043649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043649/BDB043649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010426 IC50 2.1 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1