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BDBM50637018

E3L064667
Internal ID: BDB064667
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064667/BDB064667.sdf
Basic Properties
Compound ID
E3L064667
Internal ID
BDB064667
Molecular formula
C35H44N6O3S
Molecular weight
628.843000
Exact mass
628.319560
XLogP
5.0541
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 9
Activity summary
Kd < 2.50000000 nM
2 activity record(s) imported
InChIKey
MXMQAEPAPMLWRT-WAJOZAFJSA-N
SMILES
Cc1ncsc1-c1ccc(C[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50637018 (preferred) BDBM50637018 (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:BDBM50637018 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637018 Open - 10.7270/Q23B64QB PMID: 38809766
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(C[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C23CC4CC(CC(C4)C2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064667/BDB064667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064667/BDB064667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064667/BDB064667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064667/BDB064667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064667/BDB064667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637018 Kd <2.5 nM Very high DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637018 Kd 2.8 nM Very high DOI: 10.7270/Q23B64QB
PMID: 38809766 		1