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BDBM50646696

E3L065086
Internal ID: BDB065086
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB065086/BDB065086.sdf
Basic Properties
Compound ID
E3L065086
Internal ID
BDB065086
Molecular formula
C25H36N6O2
Molecular weight
452.603000
Exact mass
452.289974
XLogP
3.6595
TPSA
86.5400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
KKXRBRPMTQSNTJ-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
Aliases
BDBM50646696 (preferred) 6-Methoxy-4-[(1-propan-2-ylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile (source_name) BDBM50646696 (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:BDBM50646696 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:BDBM50646696 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646696 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID163713000 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)nc2cc1OCCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065086/BDB065086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065086/BDB065086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065086/BDB065086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065086/BDB065086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065086/BDB065086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50646696 IC50 >10000 nM Low DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646696 IC50 17 nM High DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1