< Back to small molecule database

BDBM788171

E3L043042
Internal ID: BDB043042
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043042/BDB043042.sdf
Basic Properties
Compound ID
E3L043042
Internal ID
BDB043042
Molecular formula
C25H31N9O
Molecular weight
473.585000
Exact mass
473.265157
XLogP
2.5212
TPSA
116.7000
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 7
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
MSYNMXNFMHYBAH-UTKZUKDTSA-N
SMILES
O[C@H]1CNCC[C@@H]1CNc1cc(NCc2cn3nc(C4CC4)ccc3n2)n2ncc(C3CC3)c2n1
Aliases
BDBM788171 (preferred) (3R,4R)-4-[[[3-cyclopropyl-7-[(6-cyclopropylimidazo[1,2-b]pyridazin-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788171 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM788171 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788171 Open - 10.7270/Q2BC44B5
PubChem CID156525413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@H]1CNCC[C@@H]1CNc1cc(NCc2cn3nc(C4CC4)ccc3n2)n2ncc(C3CC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043042/BDB043042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043042/BDB043042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043042/BDB043042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043042/BDB043042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043042/BDB043042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788171 IC50 68 nM High DOI: 10.7270/Q2BC44B5 1