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PROTAC NSD3 degrader-1

E3L063537
Internal ID: BDB063537
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB063537/BDB063537.sdf
Basic Properties
Compound ID
E3L063537
Internal ID
BDB063537
Molecular formula
C56H71FN8O4S
Molecular weight
971.301000
Exact mass
970.530302
XLogP
10.4608
TPSA
154.3700
HBA / HBD
9 / 4
Rotatable bonds
21
Heavy atoms / rings
70 / 7
Activity summary
EC50 unknown 940.00000000 nM
2 activity record(s) imported
InChIKey
BOTJARXURVIORK-NOXIQMFQSA-N
SMILES
Cc1cc(CNCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
Aliases
BDBM50621394 (preferred) PROTAC NSD3 degrader-1 (source_name) BDBM50621394 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621394 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621394 Open - 10.1016/j.ejmech.2022.114528 PMID: 35717870
PubChem CID168510425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063537/BDB063537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063537/BDB063537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063537/BDB063537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063537/BDB063537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063537/BDB063537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50621394 EC50 1430 nM Low DOI: 10.1016/j.ejmech.2022.114528
PMID: 35717870 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50621394 EC50 940 nM Moderate DOI: 10.1016/j.ejmech.2022.114528
PMID: 35717870 		1