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BDBM50281636

E3L050905
Internal ID: BDB050905
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050905/BDB050905.sdf
Basic Properties
Compound ID
E3L050905
Internal ID
BDB050905
Molecular formula
C41H57N7O6
Molecular weight
743.950000
Exact mass
743.437033
XLogP
3.9293
TPSA
205.5000
HBA / HBD
8 / 6
Rotatable bonds
19
Heavy atoms / rings
54 / 4
Activity summary
Ki unknown 212.00000000 nM
1 activity record(s) imported
InChIKey
ACLGFPBLVWSDHZ-KZMCYEEOSA-N
SMILES
CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50281636 (preferred) BDBM50281636 (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:BDBM50281636 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281636 Open - 10.1016/S0960-894X(00)80673-3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050905/BDB050905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050905/BDB050905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050905/BDB050905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050905/BDB050905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050905/BDB050905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281636 Ki 212 nM Moderate DOI: 10.1016/S0960-894X(00)80673-3 1