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BDBM50010419

E3L043642
Internal ID: BDB043642
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043642/BDB043642.sdf
Basic Properties
Compound ID
E3L043642
Internal ID
BDB043642
Molecular formula
C43H68N10O6
Molecular weight
821.081000
Exact mass
820.532330
XLogP
2.5737
TPSA
224.0100
HBA / HBD
10 / 7
Rotatable bonds
20
Heavy atoms / rings
59 / 4
Activity summary
IC50 unknown 0.58000000 nM
1 activity record(s) imported
InChIKey
LQEGZASPPAQUNS-KUCMJJRQSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N(C)C)CC1)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM50010419 (preferred) BDBM50010419 (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:BDBM50010419 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010419 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)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N(C)C)CC1)C(=O)NCc1cnc(C)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043642/BDB043642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043642/BDB043642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043642/BDB043642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043642/BDB043642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043642/BDB043642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010419 IC50 0.58 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1