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BDBM50629733

E3L064186
Internal ID: BDB064186
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064186/BDB064186.sdf
Basic Properties
Compound ID
E3L064186
Internal ID
BDB064186
Molecular formula
C28H53N9O6
Molecular weight
611.789000
Exact mass
611.411880
XLogP
-1.0514
TPSA
250.4900
HBA / HBD
7 / 9
Rotatable bonds
20
Heavy atoms / rings
43 / 0
Activity summary
IC50 unknown 3200.00000000 nM
2 activity record(s) imported
InChIKey
VHLUVJHGVJVBOS-HBSHOIKCSA-N
SMILES
CCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
Aliases
BDBM50629733 (preferred) Ac-Gly-Val-Gly(pent-2-yl(2S))(pent-2-yl(2S))-Arg-Ile-NH2 (source_name) BDBM50629733 (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:BDBM50629733 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50629733 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629733 Open - 10.1016/j.ejmech.2023.115440 PMID: 37182335
PubChem CID172447648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064186/BDB064186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064186/BDB064186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064186/BDB064186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064186/BDB064186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064186/BDB064186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50629733 IC50 22000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50629733 IC50 3200 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1