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BDBM50608080

E3L063005
Internal ID: BDB063005
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB063005/BDB063005.sdf
Basic Properties
Compound ID
E3L063005
Internal ID
BDB063005
Molecular formula
C23H24N4
Molecular weight
356.473000
Exact mass
356.200097
XLogP
4.6863
TPSA
56.7300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 203.00000000 nM
2 activity record(s) imported
InChIKey
ARHSYLADQLXDPH-UHFFFAOYSA-N
SMILES
Cc1ccc2c(-c3c(-c4c(C)cc(CN)cc4C)ncn3C)ccnc2c1
Aliases
BDBM50608080 (preferred) [3,5-Dimethyl-4-[1-methyl-5-(7-methylquinolin-4-yl)imidazol-4-yl]phenyl]methanamine (source_name) BDBM50608080 (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:BDBM50608080 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608080 Open - 10.7270/Q2HQ444G PMID: 34591474
PubChem CID171354031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(-c3c(-c4c(C)cc(CN)cc4C)ncn3C)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063005/BDB063005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063005/BDB063005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063005/BDB063005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063005/BDB063005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063005/BDB063005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608080 IC50 203 nM Moderate DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608080 Kd 166000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1