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BDBM50637610

E3L064716
Internal ID: BDB064716
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064716/BDB064716.sdf
Basic Properties
Compound ID
E3L064716
Internal ID
BDB064716
Molecular formula
C14H12N6OS
Molecular weight
312.358000
Exact mass
312.079330
XLogP
1.6479
TPSA
102.6400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2910.00000000 nM
1 activity record(s) imported
InChIKey
IOZHABSMAWQUDF-UHFFFAOYSA-N
SMILES
N#Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
Aliases
BDBM50637610 (preferred) 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile (source_name) BDBM50637610 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637610 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637610 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID170551571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064716/BDB064716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064716/BDB064716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064716/BDB064716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064716/BDB064716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064716/BDB064716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637610 IC50 2910 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1