BDBM50530239 CHEMBL4442335

SMILES: C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N

InChI Key: InChIKey=PMWMMYBAECEPMB-BLLLJJGKSA-N

Data: 6 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 6 hits for monomerid = 50530239   

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 phosphatase non-receptor type 11 (Homo sapiens)	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB KEGG GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB KEGG GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB KEGG GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB KEGG GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726
					More data for this Ligand-Target Pair