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BDBM50531923

E3L059624
Internal ID: BDB059624
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059624/BDB059624.sdf
Basic Properties
Compound ID
E3L059624
Internal ID
BDB059624
Molecular formula
C22H28F3N7
Molecular weight
447.509000
Exact mass
447.235829
XLogP
4.4017
TPSA
70.9000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
GHRNSZVMIARHIS-UHFFFAOYSA-N
SMILES
CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21
Aliases
BDBM50531923 (preferred) 9-(1-Cyclopropylethyl)-N2-(2-(dimethylamino)ethyl)-N6-(3-(trifluoromethyl)benzyl)-9H-purine-2,6-diamine (source_name) BDBM50531923 (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:BDBM50531923 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531923 Open - 10.1021/acs.jmedchem.8b01541 PMID: 30707835
PubChem CID138403252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059624/BDB059624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059624/BDB059624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059624/BDB059624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059624/BDB059624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059624/BDB059624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50531923 IC50 2400 nM Low DOI: 10.1021/acs.jmedchem.8b01541
PMID: 30707835 		1