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BDBM50585598

E3L061694
Internal ID: BDB061694
Activity data available Local docking-ready structure
Dock with Q9BQA1 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB061694/BDB061694.sdf
Basic Properties
Compound ID
E3L061694
Internal ID
BDB061694
Molecular formula
C15H22N6O5S
Molecular weight
398.445000
Exact mass
398.137239
XLogP
-3.2569
TPSA
185.4600
HBA / HBD
10 / 4
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 6.60000000 nM
3 activity record(s) imported
InChIKey
MEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM50585598 (preferred) BDBM50585598 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50585598 medium
; target=Protein arginine N-methyltransferase 5
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50585598 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585598 Open - 10.1021/acs.jmedchem.1c01900; 10.7270/Q2377FBG PMID: 35041419; 38412693
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061694/BDB061694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061694/BDB061694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061694/BDB061694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061694/BDB061694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061694/BDB061694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50585598 Kd 6.6 nM Very high DOI: 10.7270/Q2377FBG
PMID: 38412693 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50585598 Kd 25000 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50585598 Kd 550 nM Moderate DOI: 10.1021/acs.jmedchem.1c01900
PMID: 35041419 		1