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Prmt5-IN-33

E3L064968
Internal ID: BDB064968
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064968/BDB064968.sdf
Basic Properties
Compound ID
E3L064968
Internal ID
BDB064968
Molecular formula
C25H24BrN5O3S
Molecular weight
554.470000
Exact mass
553.078323
XLogP
3.8170
TPSA
134.2500
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 20000.00000000 nM
2 activity record(s) imported
InChIKey
ULTOCOVWRCTJDQ-RLTFZFDCSA-N
SMILES
Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1Br
Aliases
BDBM50643526 (preferred) Prmt5-IN-33 (source_name) BDBM50643526 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50643526 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50643526 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50643526 Open - 10.7270/Q28S4VKH PMID: 38301329
PubChem CID170836126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064968/BDB064968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064968/BDB064968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064968/BDB064968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064968/BDB064968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064968/BDB064968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50643526 IC50 >20000 nM Low DOI: 10.7270/Q28S4VKH
PMID: 38301329 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50643526 IC50 >20000 nM Low DOI: 10.7270/Q28S4VKH
PMID: 38301329 		1