BDBM38019 US10093646, Compound 1::US10301278, Example 00003::US10336774, Example 01::US10774065, Example 00003::US10858359, SHP099

SMILES: CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl

InChI Key: InChIKey=AFVNZFNIJYFCSZ-UHFFFAOYSA-N

Data: 16 IC50

PDB links: 7 PDB IDs match this monomer.

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 21 hits for monomerid = 38019   

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 (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	7.2	25
Novartis AG US Patent					Assay Description More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...				US Patent US10093646 (2018) BindingDB Entry DOI: 10.7270/Q25X2C0S
					More data for this Ligand-Target Pair				3D Structure (crystal)
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem		n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Allosteric inhibition of 2P-IRS-1 stimulated wild type SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DIFMUP as substrate preinc...				J Med Chem 60: 10205-10219 (2017) Article DOI: 10.1021/acs.jmedchem.7b01520 BindingDB Entry DOI: 10.7270/Q24170G4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation st...				US Patent US10336774 (2019) BindingDB Entry DOI: 10.7270/Q2BR8VJV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein-tyrosine phosphatase 2C (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation st...				US Patent US10774065 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Curated by ChEMBL					Assay Description Negative allosteric modulator activity at SHP2 (unknown origin)				J Med Chem 59: 7771-2 (2016) Article DOI: 10.1021/acs.jmedchem.6b01210
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as inhibition of ERK phosphorylation measured after 2 hrs by AlphaScreen assay				J Med Chem 59: 7773-82 (2016) Article DOI: 10.1021/acs.jmedchem.6b00680
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY12...				J Med Chem 59: 7773-82 (2016) Article DOI: 10.1021/acs.jmedchem.6b00680
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	250	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
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	250	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
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	71	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)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	71	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)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of SHP2 (unknown origin)				J Med Chem 62: 1781-1792 (2019) Article DOI: 10.1021/acs.jmedchem.8b01725
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of SHP2 (unknown origin)				J Med Chem 62: 1781-1792 (2019) Article DOI: 10.1021/acs.jmedchem.8b01725
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 2C (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
JACOBIO PHARMACEUTICALS CO., LTD. US Patent					Assay Description IC50 values were estimated using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP) as a substrate, SHP2 samples (diluted to 0.5 nM in reaction buf...				US Patent US10858359 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 (unknown origin) using DiFMUP as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in p...				J Med Chem 63: 7510-7528 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem		n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem		n/a	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem		n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB KEGG GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem		n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University					Assay Description SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation st...				J Med Chem 52: 1388-407 (2009) BindingDB Entry DOI: 10.7270/Q2N87D37
					More data for this Ligand-Target Pair				3D Structure (crystal)