BDBM50462633 CHEMBL587965

SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C

InChI Key: InChIKey=AKHLCKMEVWGDGL-UHFFFAOYSA-N

Data: 5 KI  4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50462633   

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- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay				Eur J Med Chem 161: 479-492 (2019) Article DOI: 10.1016/j.ejmech.2018.10.050
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization...				Bioorg Med Chem 26: 4014-4024 (2018) Article DOI: 10.1016/j.bmc.2018.06.027 BindingDB Entry DOI: 10.7270/Q29Z97K0
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	104	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay				Eur J Med Chem 161: 479-492 (2019) Article DOI: 10.1016/j.ejmech.2018.10.050
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	104	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl...				Bioorg Med Chem 26: 4014-4024 (2018) Article DOI: 10.1016/j.bmc.2018.06.027 BindingDB Entry DOI: 10.7270/Q29Z97K0
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	105	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay				Eur J Med Chem 161: 479-492 (2019) Article DOI: 10.1016/j.ejmech.2018.10.050
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay				Eur J Med Chem 161: 479-492 (2019) Article DOI: 10.1016/j.ejmech.2018.10.050
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	151	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl...				Bioorg Med Chem 26: 4014-4024 (2018) Article DOI: 10.1016/j.bmc.2018.06.027 BindingDB Entry DOI: 10.7270/Q29Z97K0
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization...				Bioorg Med Chem 26: 4014-4024 (2018) Article DOI: 10.1016/j.bmc.2018.06.027 BindingDB Entry DOI: 10.7270/Q29Z97K0
					More data for this Ligand-Target Pair
Tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50462633 (CHEMBL587965) Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C Show InChI InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	151	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL					Assay Description Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay				Eur J Med Chem 161: 479-492 (2019) Article DOI: 10.1016/j.ejmech.2018.10.050
					More data for this Ligand-Target Pair