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BDBM788188

E3L043059
Internal ID: BDB043059
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043059/BDB043059.sdf
Basic Properties
Compound ID
E3L043059
Internal ID
BDB043059
Molecular formula
C29H32N8O
Molecular weight
508.630000
Exact mass
508.269908
XLogP
3.9158
TPSA
103.8100
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 496.00000000 nM
1 activity record(s) imported
InChIKey
RPJBXXVLFGLSLU-RDGATRHJSA-N
SMILES
O[C@H]1CNCC[C@@H]1CNc1cc(NCc2cn3ccc(-c4ccccc4)cc3n2)n2ncc(C3CC3)c2n1
Aliases
BDBM788188 (preferred) (3R,4R)-4-[[[3-cyclopropyl-7-[(7-phenylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788188 (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:BDBM788188 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788188 Open - 10.7270/Q2BC44B5
PubChem CID156790917 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(NCc2cn3ccc(-c4ccccc4)cc3n2)n2ncc(C3CC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043059/BDB043059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043059/BDB043059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043059/BDB043059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043059/BDB043059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043059/BDB043059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788188 IC50 496 nM Moderate DOI: 10.7270/Q2BC44B5 1