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BDBM50036971

E3L044688
Internal ID: BDB044688
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044688/BDB044688.sdf
Basic Properties
Compound ID
E3L044688
Internal ID
BDB044688
Molecular formula
C43H67N5O6
Molecular weight
750.038000
Exact mass
749.509135
XLogP
5.5474
TPSA
142.1200
HBA / HBD
8 / 4
Rotatable bonds
22
Heavy atoms / rings
54 / 4
Activity summary
IC50 unknown 7.80000000 nM
3 activity record(s) imported
InChIKey
RKLFVAQTVCZJCS-HECCNADXSA-N
SMILES
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccncc1)C(C)C
Aliases
BDBM50036971 (preferred) BDBM50036971 (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:BDBM50036971 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50036971 Open - 10.1021/jm00045a003 PMID: 7932521
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccncc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044688/BDB044688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044688/BDB044688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044688/BDB044688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044688/BDB044688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044688/BDB044688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036971 IC50 940 nM Moderate DOI: 10.1021/jm00045a003
PMID: 7932521 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036971 IC50 59 nM High DOI: 10.1021/jm00045a003
PMID: 7932521 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036971 IC50 7.8 nM Very high DOI: 10.1021/jm00045a003
PMID: 7932521 		1