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BDBM50526796

E3L059220
Internal ID: BDB059220
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059220/BDB059220.sdf
Basic Properties
Compound ID
E3L059220
Internal ID
BDB059220
Molecular formula
C23H31N5O
Molecular weight
393.535000
Exact mass
393.252861
XLogP
4.4278
TPSA
74.4800
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 687.00000000 nM
1 activity record(s) imported
InChIKey
FEWLFECITKFLDY-QUCCMNQESA-N
SMILES
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12
Aliases
BDBM50526796 (preferred) cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol (source_name) BDBM50526796 (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:BDBM50526796 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50526796 Open - 10.1016/j.ejmech.2019.111641 PMID: 31514062
PubChem CID118329760 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@H]3CCCC[C@@H]3O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059220/BDB059220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059220/BDB059220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059220/BDB059220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059220/BDB059220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059220/BDB059220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526796 IC50 687 nM Moderate DOI: 10.1016/j.ejmech.2019.111641
PMID: 31514062 		1