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BDBM50282992

E3L050964
Internal ID: BDB050964
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050964/BDB050964.sdf
Basic Properties
Compound ID
E3L050964
Internal ID
BDB050964
Molecular formula
C32H49N6O8P
Molecular weight
676.752000
Exact mass
676.334949
XLogP
2.7397
TPSA
184.2100
HBA / HBD
9 / 5
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
RQAGKXXVQNGWPF-RGCQKTGTSA-N
SMILES
COP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Aliases
BDBM50282992 (preferred) BDBM50282992 (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:BDBM50282992 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282992 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 COP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050964/BDB050964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050964/BDB050964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050964/BDB050964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050964/BDB050964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050964/BDB050964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282992 IC50 190 nM Moderate DOI: 10.1016/S0960-894X(01)80553-9 1