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BDBM50014117

E3L043838
Internal ID: BDB043838
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043838/BDB043838.sdf
Basic Properties
Compound ID
E3L043838
Internal ID
BDB043838
Molecular formula
C50H62N8O12
Molecular weight
967.090000
Exact mass
966.448719
XLogP
3.4480
TPSA
301.4500
HBA / HBD
14 / 10
Rotatable bonds
24
Heavy atoms / rings
70 / 5
Activity summary
IC50 unknown 400.00000000 nM
2 activity record(s) imported
InChIKey
MSEUGHRAKBZSLP-ZZIVLOKUSA-N
SMILES
COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC
Aliases
BDBM50014117 (preferred) BDBM50014117 (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:BDBM50014117 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014117 Open - 10.1021/jm00171a033 PMID: 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043838/BDB043838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043838/BDB043838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043838/BDB043838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043838/BDB043838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043838/BDB043838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014117 IC50 1100 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014117 IC50 400 nM Moderate DOI: 10.1021/jm00171a033
PMID: 2202828 		1