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US10730870, Example 77

E3L019401
Internal ID: BDB019401
Activity data available Local docking-ready structure
Dock with P40337 Dock with P62877 Dock with Q13617
Structure
/e3_file/ligand_db/generated/BDB019401/BDB019401.sdf
Basic Properties
Compound ID
E3L019401
Internal ID
BDB019401
Molecular formula
C32H40N4O5S
Molecular weight
592.762000
Exact mass
592.271941
XLogP
3.8688
TPSA
120.8600
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 349.00000000 nM
8 activity record(s) imported
InChIKey
FKLIIDWOMMJUOM-DOBADDLBSA-N
SMILES
COc1cccc(CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1
Aliases
BDBM454910 (preferred) US10730870, Example 77 (source_name) BDBM454910 (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:BDBM454910 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:BDBM454910 medium
; target=Cullin-2
Q13617 CUL2
Cullin-2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454910 medium
; target=Cullin-2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454910 Open - 10.7270/Q2WD43MN; 10.7270/Q20K2DC4
PubChem CID122528942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019401/BDB019401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019401/BDB019401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019401/BDB019401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019401/BDB019401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019401/BDB019401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM454910 IC50 550 nM Moderate DOI: 10.7270/Q20K2DC4 1
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM454910 IC50 349 nM Moderate DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM454910 IC50 550 nM Moderate DOI: 10.7270/Q20K2DC4 1
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM454910 IC50 550 nM Moderate DOI: 10.7270/Q20K2DC4 1
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM454910 IC50 349 nM Moderate DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM454910 IC50 349 nM Moderate DOI: 10.7270/Q20K2DC4 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454910 IC50 349 nM Moderate DOI: 10.7270/Q2WD43MN 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454910 IC50 550 nM Moderate DOI: 10.7270/Q2WD43MN 1