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BDBM50646707

E3L065097
Internal ID: BDB065097
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB065097/BDB065097.sdf
Basic Properties
Compound ID
E3L065097
Internal ID
BDB065097
Molecular formula
C25H36N6O3
Molecular weight
468.602000
Exact mass
468.284889
XLogP
2.8959
TPSA
95.7700
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 17.00000000 nM
3 activity record(s) imported
InChIKey
CFMYKRWFDVCYRR-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
Aliases
BDBM50646707 (preferred) 6-Methoxy-7-(3-morpholin-4-ylpropoxy)-4-[(1-propan-2-ylpiperidin-4-yl)amino]quinazoline-2-carbonitrile (source_name) BDBM50646707 (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:BDBM50646707 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:BDBM50646707 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646707 Open - 10.7270/Q2125ZBK; 10.7270/Q2MS3ZG4 PMID: 39008565; 39230932
PubChem CID172220408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065097/BDB065097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065097/BDB065097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065097/BDB065097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065097/BDB065097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065097/BDB065097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50646707 IC50 >10000 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646707 IC50 17 nM High DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646707 IC50 17 nM High DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1