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BDBM50084640

E3L045518
Internal ID: BDB045518
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045518/BDB045518.sdf
Basic Properties
Compound ID
E3L045518
Internal ID
BDB045518
Molecular formula
C42H71N7O5
Molecular weight
754.074000
Exact mass
753.551668
XLogP
3.8243
TPSA
128.7700
HBA / HBD
7 / 3
Rotatable bonds
18
Heavy atoms / rings
54 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
GTHDYUYBZNOOOE-AKHKZFQHSA-N
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O
Aliases
BDBM50084640 (preferred) BDBM50084640 (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:BDBM50084640 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084640 Open - 10.1021/jm990412m PMID: 10669559
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045518/BDB045518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045518/BDB045518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045518/BDB045518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045518/BDB045518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045518/BDB045518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50084640 IC50 >100 nM Uncertain DOI: 10.1021/jm990412m
PMID: 10669559 		1