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BDBM745500

E3L038323
Internal ID: BDB038323
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB038323/BDB038323.sdf
Basic Properties
Compound ID
E3L038323
Internal ID
BDB038323
Molecular formula
C55H68F4N12O9S
Molecular weight
1149.283000
Exact mass
1148.488906
XLogP
4.7804
TPSA
280.5500
HBA / HBD
18 / 6
Rotatable bonds
25
Heavy atoms / rings
81 / 8
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
IXJQFKADTNTQRL-FDJGUIQGSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOc2cc(F)c(-c3cc(Cn4cnc5c(N)ncnc54)c(N4CCC[C@](N)([C@H](O)C(F)F)C4)cn3)cc2F)C(C)(C)C)cc1
Aliases
BDBM745500 (preferred) BDBM745500 (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:BDBM745500 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM745500 Open - 10.7270/Q2KS6X42
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOc2cc(F)c(-c3cc(Cn4cnc5c(N)ncnc54)c(N4CCC[C@](N)([C@H](O)C(F)F)C4)cn3)cc2F)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038323/BDB038323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038323/BDB038323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038323/BDB038323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038323/BDB038323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038323/BDB038323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM745500 IC50 550 nM Moderate DOI: 10.7270/Q2KS6X42 1