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BDBM743413

E3L037893
Internal ID: BDB037893
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB037893/BDB037893.sdf
Basic Properties
Compound ID
E3L037893
Internal ID
BDB037893
Molecular formula
C27H27F4N5O2
Molecular weight
529.538000
Exact mass
529.210088
XLogP
4.3571
TPSA
89.4300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
VXSKQIJORPQGJP-XNMGPUDCSA-N
SMILES
COc1cc(F)c(-c2cc(Cn3ccc4ncccc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
Aliases
BDBM743413 (preferred) (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (source_name) BDBM743413 (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:BDBM743413 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743413 Open - 10.7270/Q25Q51PP
PubChem CID176734164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(-c2cc(Cn3ccc4ncccc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037893/BDB037893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037893/BDB037893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037893/BDB037893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037893/BDB037893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037893/BDB037893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM743413 IC50 >1000 nM Moderate DOI: 10.7270/Q25Q51PP 1