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BDBM50627886

E3L064056
Internal ID: BDB064056
Activity data available Local docking-ready structure
Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064056/BDB064056.sdf
Basic Properties
Compound ID
E3L064056
Internal ID
BDB064056
Molecular formula
C26H28F2N8O
Molecular weight
506.561000
Exact mass
506.235414
XLogP
3.2737
TPSA
121.0000
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
NKBVGYWANONFTE-AREMUKBSSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(COC2CC2)C1
Aliases
BDBM50627886 (preferred) 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (source_name) BDBM50627886 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627886 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627886 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627886 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
PubChem CID156069786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(COC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064056/BDB064056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064056/BDB064056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064056/BDB064056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064056/BDB064056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064056/BDB064056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50627886 IC50 1 nM Very high DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50627886 IC50 214 nM Moderate DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1