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BDBM50005425

E3L043286
Internal ID: BDB043286
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043286/BDB043286.sdf
Basic Properties
Compound ID
E3L043286
Internal ID
BDB043286
Molecular formula
C34H56N4O6
Molecular weight
616.844000
Exact mass
616.419986
XLogP
3.9056
TPSA
140.2300
HBA / HBD
7 / 5
Rotatable bonds
16
Heavy atoms / rings
44 / 2
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
QDRODJQHFZKMRP-HFXSEVENSA-N
SMILES
C=CCN(C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50005425 (preferred) (1-{[(Allyl-methyl-amino)-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-methyl]-carbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50005425 (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:BDBM50005425 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005425 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)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/BDB043286/BDB043286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043286/BDB043286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043286/BDB043286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043286/BDB043286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043286/BDB043286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005425 IC50 35 nM High DOI: 10.1021/jm00084a008
PMID: 1552498 		1