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BDBM50628964

E3L064164
Internal ID: BDB064164
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064164/BDB064164.sdf
Basic Properties
Compound ID
E3L064164
Internal ID
BDB064164
Molecular formula
C28H36F2N4O5S
Molecular weight
578.682000
Exact mass
578.237448
XLogP
3.4382
TPSA
120.8600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 44.00000000 nM
4 activity record(s) imported
InChIKey
PWPAOVSRKMPDRI-SKSOZTCFSA-N
SMILES
COc1cc(-c2scnc2C)c(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
Aliases
BDBM50628964 (preferred) BDBM50628964 (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:BDBM50628964 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50628964 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628964 Open - 10.1021/acs.jmedchem.3c00434 PMID: 37708384
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2scnc2C)c(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064164/BDB064164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064164/BDB064164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064164/BDB064164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064164/BDB064164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064164/BDB064164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628964 Kd 63 nM High DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628964 Kd 44 nM High DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50628964 IC50 320 nM Moderate DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50628964 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1