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BDBM50526804

E3L059222
Internal ID: BDB059222
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059222/BDB059222.sdf
Basic Properties
Compound ID
E3L059222
Internal ID
BDB059222
Molecular formula
C22H30N6O
Molecular weight
394.523000
Exact mass
394.248110
XLogP
2.8487
TPSA
86.5100
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
AUZGEDPWRMYCLE-QFIPXVFZSA-N
SMILES
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
Aliases
BDBM50526804 (preferred) [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol (source_name) BDBM50526804 (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:BDBM50526804 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50526804 Open - 10.1016/j.ejmech.2019.111641 PMID: 31514062
PubChem CID155555568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059222/BDB059222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059222/BDB059222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059222/BDB059222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059222/BDB059222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059222/BDB059222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526804 IC50 14 nM High DOI: 10.1016/j.ejmech.2019.111641
PMID: 31514062 		1