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BDBM50002968

E3L043139
Internal ID: BDB043139
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043139/BDB043139.sdf
Basic Properties
Compound ID
E3L043139
Internal ID
BDB043139
Molecular formula
C37H52N6O5S
Molecular weight
692.927000
Exact mass
692.371990
XLogP
5.3566
TPSA
158.3300
HBA / HBD
8 / 5
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
SQVHGRVONUSHGR-SGJXLTBMSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)CCCSc1ccccn1
Aliases
BDBM50002968 (preferred) BDBM50002968 (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:BDBM50002968 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002968 Open - 10.1021/jm00097a010 PMID: 1404233
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)CCCSc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043139/BDB043139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043139/BDB043139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043139/BDB043139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043139/BDB043139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043139/BDB043139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002968 IC50 310 nM Moderate DOI: 10.1021/jm00097a010
PMID: 1404233 		1