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BDBM50400811

E3L055075
Internal ID: BDB055075
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055075/BDB055075.sdf
Basic Properties
Compound ID
E3L055075
Internal ID
BDB055075
Molecular formula
C49H69N9O7
Molecular weight
896.147000
Exact mass
895.531996
XLogP
3.3632
TPSA
216.7500
HBA / HBD
9 / 6
Rotatable bonds
17
Heavy atoms / rings
65 / 6
Activity summary
IC50 unknown 0.29000000 nM
1 activity record(s) imported
InChIKey
FZXRAACZARFACA-HVEMRWCMSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50400811 (preferred) BDBM50400811 (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:BDBM50400811 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50400811 Open - 10.1021/jm1012374 PMID: 21381769
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](CC1CCCCC1)NC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055075/BDB055075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055075/BDB055075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055075/BDB055075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055075/BDB055075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055075/BDB055075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50400811 IC50 0.29 nM Very high DOI: 10.1021/jm1012374
PMID: 21381769 		1