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BDBM50022627

E3L044211
Internal ID: BDB044211
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044211/BDB044211.sdf
Basic Properties
Compound ID
E3L044211
Internal ID
BDB044211
Molecular formula
C26H41N3O5
Molecular weight
475.630000
Exact mass
475.304621
XLogP
3.0746
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
34 / 2
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
RDDQNTHNSQSBAC-NYVOZVTQSA-N
SMILES
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CC1CCCCC1
Aliases
BDBM50022627 (preferred) {1-[1-(2-Cyclohexyl-1-hydroxymethyl-ethylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022627 (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:BDBM50022627 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022627 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044211/BDB044211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044211/BDB044211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044211/BDB044211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044211/BDB044211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044211/BDB044211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022627 IC50 4000 nM Low DOI: 10.1021/jm00120a005
PMID: 3143009 		1