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BDBM50084688

E3L045522
Internal ID: BDB045522
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045522/BDB045522.sdf
Basic Properties
Compound ID
E3L045522
Internal ID
BDB045522
Molecular formula
C34H54N6O6
Molecular weight
642.842000
Exact mass
642.410483
XLogP
2.1335
TPSA
191.6900
HBA / HBD
8 / 7
Rotatable bonds
17
Heavy atoms / rings
46 / 3
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
UGXKCYZOKRDKII-VFFRCKCKSA-N
SMILES
COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Aliases
BDBM50084688 (preferred) BDBM50084688 (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:BDBM50084688 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084688 Open - 10.1021/jm990412m PMID: 10669559
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045522/BDB045522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045522/BDB045522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045522/BDB045522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045522/BDB045522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045522/BDB045522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50084688 Ki 14 nM High DOI: 10.1021/jm990412m
PMID: 10669559 		1