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BDBM50228278

E3L048958
Internal ID: BDB048958
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048958/BDB048958.sdf
Basic Properties
Compound ID
E3L048958
Internal ID
BDB048958
Molecular formula
C63H96N19O12P
Molecular weight
1342.556000
Exact mass
1341.722346
XLogP
0.5403
TPSA
499.7900
HBA / HBD
15 / 15
Rotatable bonds
39
Heavy atoms / rings
95 / 5
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
KYKHPPRCCREVDR-IUFCUILOSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](CP(=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
Aliases
BDBM50228278 (preferred) BDBM50228278 (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:BDBM50228278 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50228278 Open - 10.1021/jm00127a041 PMID: 2661820
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](C)[C@H](NC(=O)[C@@H](CP(=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048958/BDB048958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048958/BDB048958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048958/BDB048958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048958/BDB048958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048958/BDB048958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50228278 IC50 100 nM High DOI: 10.1021/jm00127a041
PMID: 2661820 		1