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BDBM50643520

E3L064967
Internal ID: BDB064967
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064967/BDB064967.sdf
Basic Properties
Compound ID
E3L064967
Internal ID
BDB064967
Molecular formula
C23H25BrN6O3
Molecular weight
513.396000
Exact mass
512.117151
XLogP
2.5228
TPSA
146.2800
HBA / HBD
9 / 5
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 20000.00000000 nM
2 activity record(s) imported
InChIKey
ZKGZTDISFHHJHP-DFXFOWLGSA-N
SMILES
Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc5c4C(=O)CCN5)[C@H](O)[C@@H]3O)ccc2cc1Br
Aliases
BDBM50643520 (preferred) 4-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one (source_name) BDBM50643520 (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:BDBM50643520 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50643520 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50643520 Open - 10.7270/Q28S4VKH PMID: 38301329
PubChem CID177382574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc5c4C(=O)CCN5)[C@H](O)[C@@H]3O)ccc2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064967/BDB064967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064967/BDB064967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064967/BDB064967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064967/BDB064967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064967/BDB064967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50643520 IC50 >20000 nM Low DOI: 10.7270/Q28S4VKH
PMID: 38301329 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50643520 IC50 >20000 nM Low DOI: 10.7270/Q28S4VKH
PMID: 38301329 		1