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BDBM50526805

E3L059223
Internal ID: BDB059223
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059223/BDB059223.sdf
Basic Properties
Compound ID
E3L059223
Internal ID
BDB059223
Molecular formula
C22H30N6
Molecular weight
378.524000
Exact mass
378.253195
XLogP
3.8763
TPSA
66.2800
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
JKCBZAYPKOXUKH-UHFFFAOYSA-N
SMILES
CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12
Aliases
BDBM50526805 (preferred) 7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (source_name) BDBM50526805 (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:BDBM50526805 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50526805 Open - 10.1016/j.ejmech.2019.111641 PMID: 31514062
PubChem CID118329761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059223/BDB059223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059223/BDB059223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059223/BDB059223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059223/BDB059223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059223/BDB059223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526805 IC50 310 nM Moderate DOI: 10.1016/j.ejmech.2019.111641
PMID: 31514062 		1