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Bbddl2059

E3L063573
Internal ID: BDB063573
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q03164 Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB063573/BDB063573.sdf
Basic Properties
Compound ID
E3L063573
Internal ID
BDB063573
Molecular formula
C27H36N4O4S
Molecular weight
512.676000
Exact mass
512.245727
XLogP
3.4511
TPSA
103.5300
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
BKTRXKQBQKZJJS-UHFFFAOYSA-N
SMILES
C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
Aliases
BDBM50622285 (preferred) Bbddl2059 (source_name) BDBM50622285 (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:BDBM50622285 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:BDBM50622285 medium
; target=Histone-lysine N-methyltransferase 2A
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622285 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622285 Open - 10.1021/acs.jmedchem.3c00504 PMID: 37203326
PubChem CID156784037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063573/BDB063573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063573/BDB063573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063573/BDB063573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063573/BDB063573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063573/BDB063573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50622285 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00504
PMID: 37203326 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50622285 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00504
PMID: 37203326 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50622285 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00504
PMID: 37203326 		1