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PD 125967

E3L044816
Internal ID: BDB044816
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044816/BDB044816.sdf
Basic Properties
Compound ID
E3L044816
Internal ID
BDB044816
Molecular formula
C51H67N5O4
Molecular weight
814.128000
Exact mass
813.519306
XLogP
8.8758
TPSA
136.2100
HBA / HBD
5 / 5
Rotatable bonds
21
Heavy atoms / rings
60 / 6
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
SIGGSNKWBGJQQB-UHFFFAOYSA-N
SMILES
CCC(C)CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50042824 (preferred) PD 125967 (source_name) BDBM50042824 (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:BDBM50042824 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042824 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID195559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044816/BDB044816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044816/BDB044816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044816/BDB044816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044816/BDB044816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044816/BDB044816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042824 IC50 170 nM Moderate DOI: 10.1021/jm00076a008
PMID: 8254610 		1