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BDBM50367737

E3L054247
Internal ID: BDB054247
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB054247/BDB054247.sdf
Basic Properties
Compound ID
E3L054247
Internal ID
BDB054247
Molecular formula
C21H22N6O2S
Molecular weight
422.514000
Exact mass
422.152495
XLogP
2.6190
TPSA
103.9100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MBFRPRCYZAVISU-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
Aliases
BDBM50367737 (preferred) 6-[[1-[4-(1-Methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50367737 (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:BDBM50367737 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367737 Open - 10.1021/acs.jmedchem.8b00683 PMID: 30067358
PubChem CID145951220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054247/BDB054247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054247/BDB054247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054247/BDB054247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054247/BDB054247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054247/BDB054247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50367737 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.8b00683
PMID: 30067358 		1