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BDBM788166

E3L043037
Internal ID: BDB043037
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043037/BDB043037.sdf
Basic Properties
Compound ID
E3L043037
Internal ID
BDB043037
Molecular formula
C24H29F3N8O
Molecular weight
502.545000
Exact mass
502.241642
XLogP
3.5136
TPSA
103.8100
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
OJMDASWRIMYSTE-QAPCUYQASA-N
SMILES
CC(C)c1cnn2c(NCc3nc4ccccn4c3C(F)(F)F)cc(NC[C@H]3CCNC[C@@H]3O)nc12
Aliases
BDBM788166 (preferred) (3R,4R)-4-[[[3-propan-2-yl-7-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788166 (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:BDBM788166 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788166 Open - 10.7270/Q2BC44B5
PubChem CID156525048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3nc4ccccn4c3C(F)(F)F)cc(NC[C@H]3CCNC[C@@H]3O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043037/BDB043037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043037/BDB043037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043037/BDB043037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043037/BDB043037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043037/BDB043037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788166 IC50 102 nM Moderate DOI: 10.7270/Q2BC44B5 1