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WO2022103411, Example S17

E3L025541
Internal ID: BDB025541
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025541/BDB025541.sdf
Basic Properties
Compound ID
E3L025541
Internal ID
BDB025541
Molecular formula
C30H37N7O5
Molecular weight
575.670000
Exact mass
575.285617
XLogP
1.0665
TPSA
172.5400
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 250.00000000 nM
3 activity record(s) imported
InChIKey
JIFYGNWBOUYLMM-YQIMAOPZSA-N
SMILES
CNC(=O)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
Aliases
BDBM552701 (preferred) WO2022103411, Example S17 (source_name) BDBM552701 (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:BDBM552701 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552701 Open - 10.7270/Q2WM1HMJ; 10.7270/Q23B64QB PMID: 38809766
PubChem CID163300628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025541/BDB025541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025541/BDB025541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025541/BDB025541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025541/BDB025541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025541/BDB025541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552701 IC50 2210 nM Low DOI: 10.7270/Q2WM1HMJ 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552701 Kd 1300 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552701 Kd 250 nM Moderate DOI: 10.7270/Q23B64QB
PMID: 38809766 		1