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BDBM50282994

E3L050966
Internal ID: BDB050966
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050966/BDB050966.sdf
Basic Properties
Compound ID
E3L050966
Internal ID
BDB050966
Molecular formula
C31H51N4O8P
Molecular weight
638.743000
Exact mass
638.344451
XLogP
3.5740
TPSA
155.5300
HBA / HBD
8 / 4
Rotatable bonds
16
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
RNXVUDRBQHKUFO-GTXHPKBLSA-N
SMILES
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)P(=O)(OC)OC
Aliases
BDBM50282994 (preferred) BDBM50282994 (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:BDBM50282994 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282994 Open - 10.1016/S0960-894X(01)80553-9
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)P(=O)(OC)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050966/BDB050966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050966/BDB050966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050966/BDB050966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050966/BDB050966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050966/BDB050966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282994 IC50 32 nM High DOI: 10.1016/S0960-894X(01)80553-9 1