BDBM50379649 CHEMBL2013166
SMILES: OCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
InChI Key: InChIKey=NAAZQHNSHXOSSF-UHFFFAOYSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50379649 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 |
Cyclin-dependent kinase 7
(Homo sapiens (Human)) | BDBM50379649
(CHEMBL2013166)Show SMILES OCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1 Show InChI InChI=1S/C20H22N6O3S/c27-6-3-23-19(28)15-9-14(11-21-12-15)17-13-24-20(30-17)25-18-10-16(1-2-22-18)26-4-7-29-8-5-26/h1-2,9-13,27H,3-8H2,(H,23,28)(H,22,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of CDK7 |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379649
(CHEMBL2013166)Show SMILES OCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1 Show InChI InChI=1S/C20H22N6O3S/c27-6-3-23-19(28)15-9-14(11-21-12-15)17-13-24-20(30-17)25-18-10-16(1-2-22-18)26-4-7-29-8-5-26/h1-2,9-13,27H,3-8H2,(H,23,28)(H,22,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this Ligand-Target Pair | 3D Structure (docked) |