null
SMILES: C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2)C(N)=O)C1(C)C
InChI Key: InChIKey=DIFGSGNUHRNWPK-GCJKJVERSA-N
PDB links: 1 PDB ID matches this monomer.
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Tyrosine-protein kinase JAK1 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tyrosine-protein kinase JAK3 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of human ERG by patch clamp method | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tyrosine-protein kinase JAK1/JAK3 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Tyrosine-protein kinase JAK2 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of human ERG by flux-based assay | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50267826 (CHEMBL4096145) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com. Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) | Bioorg Med Chem Lett 27: 3101-3106 (2017) Article DOI: 10.1016/j.bmcl.2017.05.043 BindingDB Entry DOI: 10.7270/Q2G73H7V | |||||||||||
More data for this Ligand-Target Pair |