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BDBM50531922

E3L059623
Internal ID: BDB059623
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059623/BDB059623.sdf
Basic Properties
Compound ID
E3L059623
Internal ID
BDB059623
Molecular formula
C16H16F3N5
Molecular weight
335.333000
Exact mass
335.135780
XLogP
4.0381
TPSA
55.6300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 32000.00000000 nM
1 activity record(s) imported
InChIKey
REKSFCCYDQMSIN-UHFFFAOYSA-N
SMILES
CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
Aliases
BDBM50531922 (preferred) 9-Isopropyl-N-[3-(trifluoromethyl)benzyl]-9H-purin-6-amine (source_name) BDBM50531922 (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:BDBM50531922 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531922 Open - 10.1021/acs.jmedchem.8b01541 PMID: 30707835
PubChem CID49830252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059623/BDB059623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059623/BDB059623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059623/BDB059623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059623/BDB059623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059623/BDB059623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50531922 IC50 32000 nM Low DOI: 10.1021/acs.jmedchem.8b01541
PMID: 30707835 		1