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3-(1-(cyano-L-prolyl)indolin-4-yl)-N-methylbenzamide

E3L018802
Internal ID: BDB018802
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018802/BDB018802.sdf
Basic Properties
Compound ID
E3L018802
Internal ID
BDB018802
Molecular formula
C22H22N4O2
Molecular weight
374.444000
Exact mass
374.174276
XLogP
2.5478
TPSA
76.4400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
CRDCHCGQXWFHMG-FQEVSTJZSA-N
SMILES
CNC(=O)c1cccc(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C#N)c1
Aliases
BDBM445073 (preferred) 3-(1-(cyano-L-prolyl)indolin-4-yl)-N-methylbenzamide (source_name) BDBM445073 (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:BDBM445073 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445073 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018802/BDB018802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018802/BDB018802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018802/BDB018802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018802/BDB018802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018802/BDB018802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445073 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445073 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1