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BDBM50010429

E3L043652
Internal ID: BDB043652
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043652/BDB043652.sdf
Basic Properties
Compound ID
E3L043652
Internal ID
BDB043652
Molecular formula
C43H56N8O7
Molecular weight
796.970000
Exact mass
796.427196
XLogP
3.2938
TPSA
216.5300
HBA / HBD
9 / 7
Rotatable bonds
20
Heavy atoms / rings
58 / 4
Activity summary
IC50 unknown 2.90000000 nM
1 activity record(s) imported
InChIKey
XOZNZPCYPMTOJI-BQKJCZQMSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
Aliases
BDBM50010429 (preferred) BDBM50010429 (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:BDBM50010429 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010429 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)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043652/BDB043652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043652/BDB043652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043652/BDB043652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043652/BDB043652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043652/BDB043652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010429 IC50 2.9 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1