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BDBM50629736

E3L064189
Internal ID: BDB064189
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064189/BDB064189.sdf
Basic Properties
Compound ID
E3L064189
Internal ID
BDB064189
Molecular formula
C58H74FN9O5S
Molecular weight
1028.353000
Exact mass
1027.551766
XLogP
9.5770
TPSA
183.4700
HBA / HBD
10 / 5
Rotatable bonds
23
Heavy atoms / rings
74 / 7
Activity summary
Kd unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
RWXCSOWWDBANDF-YOWUPJJWSA-N
SMILES
Cc1cc(CNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
Aliases
BDBM50629736 (preferred) BDBM50629736 (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:BDBM50629736 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629736 Open - 10.1016/j.ejmech.2023.115440 PMID: 37182335
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064189/BDB064189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064189/BDB064189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064189/BDB064189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064189/BDB064189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064189/BDB064189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50629736 Kd 1300 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1