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BDBM50454182

E3L056897
Internal ID: BDB056897
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB056897/BDB056897.sdf
Basic Properties
Compound ID
E3L056897
Internal ID
BDB056897
Molecular formula
C21H29N7
Molecular weight
379.512000
Exact mass
379.248444
XLogP
3.7702
TPSA
104.5400
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NVTINYQXFHNHIJ-UHFFFAOYSA-N
SMILES
CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
Aliases
BDBM50454182 (preferred) 5-N-(2-aminocyclohexyl)-7-N-benzyl-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine (source_name) BDBM50454182 (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:BDBM50454182 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50454182 Open - 10.1016/j.bmc.2017.10.012 PMID: 29273417
PubChem CID49793229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056897/BDB056897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056897/BDB056897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056897/BDB056897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056897/BDB056897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056897/BDB056897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50454182 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2017.10.012
PMID: 29273417 		1