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BDBM50009624

E3L043578
Internal ID: BDB043578
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043578/BDB043578.sdf
Basic Properties
Compound ID
E3L043578
Internal ID
BDB043578
Molecular formula
C32H50N4O7
Molecular weight
602.773000
Exact mass
602.367950
XLogP
2.4744
TPSA
166.0900
HBA / HBD
7 / 6
Rotatable bonds
7
Heavy atoms / rings
43 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
IXGDPPFLARWURZ-YYDZWWTMSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50009624 (preferred) tert-butyl N-[(2S)-1-[[(3S,11R,12R,13S)-13-(cyclohexylmethyl)-11,12-dihydroxy-2,6-dioxo-1,7-diazacyclotridec-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (source_name) BDBM50009624 (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:BDBM50009624 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009624 Open - 10.1021/jm00113a005 PMID: 1895289
PubChem CID15689674 Open -
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]1CCC(=O)NCCC[C@@H](O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043578/BDB043578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043578/BDB043578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043578/BDB043578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043578/BDB043578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043578/BDB043578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009624 IC50 >20000 nM Low DOI: 10.1021/jm00113a005
PMID: 1895289 		1