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1-(Cyano-L-prolyl)-4-phenylindoline-6-carboxamide

E3L018870
Internal ID: BDB018870
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018870/BDB018870.sdf
Basic Properties
Compound ID
E3L018870
Internal ID
BDB018870
Molecular formula
C20H25BrN2O5
Molecular weight
453.333000
Exact mass
452.094684
XLogP
3.5243
TPSA
76.1500
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
APNYYKPFLAHMIB-HNNXBMFYSA-N
SMILES
COC(=O)c1cc(Br)c2c(c1)N(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2
Aliases
BDBM445141 (preferred) 1-(Cyano-L-prolyl)-4-phenylindoline-6-carboxamide (source_name) BDBM445141 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM445141 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445141 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc(Br)c2c(c1)N(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018870/BDB018870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018870/BDB018870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018870/BDB018870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018870/BDB018870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018870/BDB018870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445141 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445141 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1