< Back to small molecule database

US10730870, Example 123

E3L019443
Internal ID: BDB019443
Activity data available Local docking-ready structure
Dock with P40337 Dock with P62877 Dock with Q13617
Structure
/e3_file/ligand_db/generated/BDB019443/BDB019443.sdf
Basic Properties
Compound ID
E3L019443
Internal ID
BDB019443
Molecular formula
C25H35N5O4S
Molecular weight
501.653000
Exact mass
501.240976
XLogP
1.5746
TPSA
137.6500
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 4230.00000000 nM
4 activity record(s) imported
InChIKey
YLFNLUHMLHXZSZ-SDWXPCGYSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)cc1
Aliases
BDBM454955 (preferred) US10730870, Example 123 (source_name) BDBM454955 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454955 medium
; target=von Hippel-Lindau disease tumor suppressor; Cullin-2
P62877 RBX1;RNF75;ROC1
E3 ubiquitin-protein ligase RBX1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454955 medium
; target=Cullin-2
Q13617 CUL2
Cullin-2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454955 medium
; target=Cullin-2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454955 Open - 10.7270/Q2WD43MN; 10.7270/Q20K2DC4
PubChem CID122529096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019443/BDB019443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019443/BDB019443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019443/BDB019443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019443/BDB019443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019443/BDB019443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM454955 IC50 4230 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM454955 IC50 4230 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM454955 IC50 4230 nM Low DOI: 10.7270/Q20K2DC4 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454955 IC50 4230 nM Low DOI: 10.7270/Q2WD43MN 1