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BDBM50283016

E3L050973
Internal ID: BDB050973
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050973/BDB050973.sdf
Basic Properties
Compound ID
E3L050973
Internal ID
BDB050973
Molecular formula
C33H52N4O7S
Molecular weight
648.867000
Exact mass
648.355671
XLogP
2.2743
TPSA
148.5100
HBA / HBD
7 / 4
Rotatable bonds
14
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 2.90000000 nM
1 activity record(s) imported
InChIKey
XGAROCSHVSORLM-STVCLKQXSA-N
SMILES
C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50283016 (preferred) BDBM50283016 (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:BDBM50283016 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50283016 Open - 10.1016/S0960-894X(01)80557-6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050973/BDB050973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050973/BDB050973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050973/BDB050973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050973/BDB050973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050973/BDB050973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50283016 IC50 2.9 nM Very high DOI: 10.1016/S0960-894X(01)80557-6 1