< Back to small molecule database

Prmt5-IN-19

E3L062766
Internal ID: BDB062766
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB062766/BDB062766.sdf
Basic Properties
Compound ID
E3L062766
Internal ID
BDB062766
Molecular formula
C25H24N4O
Molecular weight
396.494000
Exact mass
396.195011
XLogP
5.1416
TPSA
62.8300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 20000.00000000 nM
2 activity record(s) imported
InChIKey
VLMCQFYFLOLDQX-KRWDZBQOSA-N
SMILES
C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
Aliases
BDBM50606100 (preferred) Prmt5-IN-19 (source_name) BDBM50606100 (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:BDBM50606100 medium
; target=Histone-lysine N-methyltransferase NSD2
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50606100 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606100 Open - 10.7270/Q20K2DNQ PMID: 35612488
PubChem CID164517203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062766/BDB062766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062766/BDB062766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062766/BDB062766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062766/BDB062766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062766/BDB062766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50606100 IC50 >20000 nM Low DOI: 10.7270/Q20K2DNQ
PMID: 35612488 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50606100 IC50 >20000 nM Low DOI: 10.7270/Q20K2DNQ
PMID: 35612488 		1