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BDBM50005432

E3L043292
Internal ID: BDB043292
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043292/BDB043292.sdf
Basic Properties
Compound ID
E3L043292
Internal ID
BDB043292
Molecular formula
C42H54N4O6
Molecular weight
710.916000
Exact mass
710.404335
XLogP
6.0270
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
52 / 4
Activity summary
IC50 unknown 516.00000000 nM
1 activity record(s) imported
InChIKey
RMOJKJDDQMTJFR-KNECPMSDSA-N
SMILES
CCOC(=O)NC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
Aliases
BDBM50005432 (preferred) BDBM50005432 (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:BDBM50005432 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005432 Open - 10.1021/jm00084a008 PMID: 1552498
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)NC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043292/BDB043292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043292/BDB043292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043292/BDB043292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043292/BDB043292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043292/BDB043292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005432 IC50 516 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1