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BDBM50282990

E3L050962
Internal ID: BDB050962
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050962/BDB050962.sdf
Basic Properties
Compound ID
E3L050962
Internal ID
BDB050962
Molecular formula
C30H47N4O8PS
Molecular weight
654.767000
Exact mass
654.285222
XLogP
2.8909
TPSA
155.5300
HBA / HBD
9 / 4
Rotatable bonds
13
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 0.20000000 nM
3 activity record(s) imported
InChIKey
HRNBOFCWYIICIY-VZTVMPNDSA-N
SMILES
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)P1(=O)OCCCO1
Aliases
BDBM50282990 (preferred) BDBM50282990 (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:BDBM50282990 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282990 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 CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)P1(=O)OCCCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050962/BDB050962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050962/BDB050962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050962/BDB050962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050962/BDB050962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050962/BDB050962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282990 IC50 0.2 nM Very high DOI: 10.1016/S0960-894X(01)80553-9 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282990 IC50 8.4 nM Very high DOI: 10.1016/S0960-894X(01)80553-9 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282990 IC50 0.6 nM Very high DOI: 10.1016/S0960-894X(01)80553-9 1