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BDBM788185

E3L043056
Internal ID: BDB043056
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043056/BDB043056.sdf
Basic Properties
Compound ID
E3L043056
Internal ID
BDB043056
Molecular formula
C27H31F3N8O
Molecular weight
540.594000
Exact mass
540.257292
XLogP
4.1450
TPSA
103.8100
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 974.00000000 nM
1 activity record(s) imported
InChIKey
YSBRIBLSJMVUGS-VGSWGCGISA-N
SMILES
O[C@H]1CNCC[C@@H]1CNc1cc(NCc2cn3cc(C4CC4)cc(C(F)(F)F)c3n2)n2ncc(C3CC3)c2n1
Aliases
BDBM788185 (preferred) (3R,4R)-4-[[[3-cyclopropyl-7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788185 (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:BDBM788185 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788185 Open - 10.7270/Q2BC44B5
PubChem CID156525054 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(NCc2cn3cc(C4CC4)cc(C(F)(F)F)c3n2)n2ncc(C3CC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043056/BDB043056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043056/BDB043056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043056/BDB043056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043056/BDB043056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043056/BDB043056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788185 IC50 974 nM Moderate DOI: 10.7270/Q2BC44B5 1