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BDBM50367710

E3L054238
Internal ID: BDB054238
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054238/BDB054238.sdf
Basic Properties
Compound ID
E3L054238
Internal ID
BDB054238
Molecular formula
C41H63N5O5
Molecular weight
705.985000
Exact mass
705.482920
XLogP
5.4328
TPSA
140.7300
HBA / HBD
6 / 4
Rotatable bonds
21
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
KIXQRCRIBOFAHT-GQGRLGCHSA-N
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@@H](C)CC)C(C)C)N1CCC(Cc2ccccc2)C1=O
Aliases
BDBM50367710 (preferred) BDBM50367710 (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:BDBM50367710 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367710 Open - 10.1021/jm00402a021 PMID: 3290485
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](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@@H](C)CC)C(C)C)N1CCC(Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054238/BDB054238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054238/BDB054238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054238/BDB054238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054238/BDB054238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054238/BDB054238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367710 IC50 14 nM High DOI: 10.1021/jm00402a021
PMID: 3290485 		2 source records