Found 267 hits with Last Name = 'labonte' and Initial = 'lr' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50531540
(CHEBI:75998 | GSK-1120212 | GSK1120212 | JTP 74057...)Show SMILES CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O Show InChI InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of MEK in human KYSE-520 cells assessed as reduction in p-ERK levels |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50530254
(CHEMBL4475043)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(n[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N |r| Show InChI InChI=1S/C20H22Cl2N6O/c1-11-18(23)20(10-29-11)5-7-28(8-6-20)14-9-24-17-16(26-27-19(17)25-14)12-3-2-4-13(21)15(12)22/h2-4,9,11,18H,5-8,10,23H2,1H3,(H,25,26,27)/t11-,18+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by Q-patch assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50530254
(CHEMBL4475043)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(n[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N |r| Show InChI InChI=1S/C20H22Cl2N6O/c1-11-18(23)20(10-29-11)5-7-28(8-6-20)14-9-24-17-16(26-27-19(17)25-14)12-3-2-4-13(21)15(12)22/h2-4,9,11,18H,5-8,10,23H2,1H3,(H,25,26,27)/t11-,18+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by Q-patch assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395942
(US10308660, Example 18)Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395942
(US10308660, Example 18)Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395936
(US10308660, Example 12)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395936
(US10308660, Example 12)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395965
(US10308660, Example 41)Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395936
(US10308660, Example 12)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395936
(US10308660, Example 12)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395965
(US10308660, Example 41)Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530254
(CHEMBL4475043)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(n[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N |r| Show InChI InChI=1S/C20H22Cl2N6O/c1-11-18(23)20(10-29-11)5-7-28(8-6-20)14-9-24-17-16(26-27-19(17)25-14)12-3-2-4-13(21)15(12)22/h2-4,9,11,18H,5-8,10,23H2,1H3,(H,25,26,27)/t11-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
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 substrate preincubated for 30 ... |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530254
(CHEMBL4475043)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(n[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N |r| Show InChI InChI=1S/C20H22Cl2N6O/c1-11-18(23)20(10-29-11)5-7-28(8-6-20)14-9-24-17-16(26-27-19(17)25-14)12-3-2-4-13(21)15(12)22/h2-4,9,11,18H,5-8,10,23H2,1H3,(H,25,26,27)/t11-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
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 substrate preincubated for 30 ... |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50530252
(CHEMBL4475081)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(c[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N |r| Show InChI InChI=1S/C21H23Cl2N5O/c1-12-19(24)21(11-29-12)5-7-28(8-6-21)16-10-25-18-14(9-26-20(18)27-16)13-3-2-4-15(22)17(13)23/h2-4,9-10,12,19H,5-8,11,24H2,1H3,(H,26,27)/t12-,19+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by Q-patch assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50530252
(CHEMBL4475081)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(c[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N |r| Show InChI InChI=1S/C21H23Cl2N5O/c1-12-19(24)21(11-29-12)5-7-28(8-6-21)16-10-25-18-14(9-26-20(18)27-16)13-3-2-4-15(22)17(13)23/h2-4,9-10,12,19H,5-8,11,24H2,1H3,(H,26,27)/t12-,19+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by Q-patch assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM408067
(US10336774, Example 52)Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1 |r| Show InChI InChI=1S/C17H22ClN7OS/c18-13-10(1-4-22-14(13)20)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)19/h1,4,7,11H,2-3,5-6,8-9,19H2,(H2,20,22)(H2,21,24)/t11-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530255
(CHEMBL4452417 | US10975080, Example 70)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccncc4)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25N7O2/c1-12-16(21)20(11-29-12)5-9-27(10-6-20)19-23-17-14(18(28)26(19)2)15(24-25-17)13-3-7-22-8-4-13/h3-4,7-8,12,16H,5-6,9-11,21H2,1-2H3,(H,24,25)/t12-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
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 substrate preincubated for 30 ... |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530255
(CHEMBL4452417 | US10975080, Example 70)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccncc4)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25N7O2/c1-12-16(21)20(11-29-12)5-9-27(10-6-20)19-23-17-14(18(28)26(19)2)15(24-25-17)13-3-7-22-8-4-13/h3-4,7-8,12,16H,5-6,9-11,21H2,1-2H3,(H,24,25)/t12-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
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 substrate preincubated for 30 ... |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553790
(CHEMBL4763213)Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)cn1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395956
(US10308660, Example 32)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395956
(US10308660, Example 32)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50539763
(Adagrasib | Mrtx-849 | Mrtx849)Show SMILES CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C(F)=C)c1cccc2cccc(Cl)c12 Show InChI InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in p-ERK levels |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553783
(Ptpn11 inhibitor tno155 | Shp2 inhibitor tno155 | ...)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)[C@@H]1N |r| | 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 | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553783
(Ptpn11 inhibitor tno155 | Shp2 inhibitor tno155 | ...)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)[C@@H]1N |r| | 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 | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553787
(CHEMBL4755819)Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2cccnc2C(F)(F)F)c(N)n1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395926
(6-amino-2-(4-(aminomethyl)-4-methylpiperidin-1-yl)...)Show SMILES Cn1c(nc(N)c(Sc2cccc(Cl)c2Cl)c1=O)N1CCC(C)(CN)CC1 Show InChI InChI=1S/C18H23Cl2N5OS/c1-18(10-21)6-8-25(9-7-18)17-23-15(22)14(16(26)24(17)2)27-12-5-3-4-11(19)13(12)20/h3-5H,6-10,21-22H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530249
(CHEMBL4455446 | US10975080, Example 14)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C21H24Cl2N6O2/c1-11-17(24)21(10-31-11)6-8-29(9-7-21)20-25-18-14(19(30)28(20)2)16(26-27-18)12-4-3-5-13(22)15(12)23/h3-5,11,17H,6-10,24H2,1-2H3,(H,26,27)/t11-,17+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395926
(6-amino-2-(4-(aminomethyl)-4-methylpiperidin-1-yl)...)Show SMILES Cn1c(nc(N)c(Sc2cccc(Cl)c2Cl)c1=O)N1CCC(C)(CN)CC1 Show InChI InChI=1S/C18H23Cl2N5OS/c1-18(10-21)6-8-25(9-7-18)17-23-15(22)14(16(26)24(17)2)27-12-5-3-4-11(19)13(12)20/h3-5H,6-10,21-22H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530249
(CHEMBL4455446 | US10975080, Example 14)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C21H24Cl2N6O2/c1-11-17(24)21(10-31-11)6-8-29(9-7-21)20-25-18-14(19(30)28(20)2)16(26-27-18)12-4-3-5-13(22)15(12)23/h3-5,11,17H,6-10,24H2,1-2H3,(H,26,27)/t11-,17+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553790
(CHEMBL4763213)Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)cn1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395956
(US10308660, Example 32)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553789
(CHEMBL4747789)Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395956
(US10308660, Example 32)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5446
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of EGFR in human KYSE-520 cells assessed as reduction in p-ERK levels |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553791
(CHEMBL4743002)Show SMILES C[C@H]1OCC2(CCN(CC2)c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)[C@@H]1N |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553786
(CHEMBL4789106)Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1 | 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 | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395965
(US10308660, Example 41)Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395965
(US10308660, Example 41)Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395844
(6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395844
(6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530250
(CHEMBL4436233 | US10975080, Example 32)Show SMILES CNc1nccc(-c2n[nH]c3nc(N4CCC5(CO[C@@H](C)[C@H]5N)CC4)n(C)c(=O)c23)c1Cl |r| Show InChI InChI=1S/C21H27ClN8O2/c1-11-16(23)21(10-32-11)5-8-30(9-6-21)20-26-17-13(19(31)29(20)3)15(27-28-17)12-4-7-25-18(24-2)14(12)22/h4,7,11,16H,5-6,8-10,23H2,1-3H3,(H,24,25)(H,27,28)/t11-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50530250
(CHEMBL4436233 | US10975080, Example 32)Show SMILES CNc1nccc(-c2n[nH]c3nc(N4CCC5(CO[C@@H](C)[C@H]5N)CC4)n(C)c(=O)c23)c1Cl |r| Show InChI InChI=1S/C21H27ClN8O2/c1-11-16(23)21(10-32-11)5-8-30(9-6-21)20-26-17-13(19(31)29(20)3)15(27-28-17)12-4-7-25-18(24-2)14(12)22/h4,7,11,16H,5-6,8-10,23H2,1-3H3,(H,24,25)(H,27,28)/t11-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay |
J Med Chem 62: 1781-1792 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01725
BindingDB Entry DOI: 10.7270/Q25T3PZD |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395942
(US10308660, Example 18)Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM392338
(US10301278, Example 20)Show InChI InChI=1S/C17H23ClN6S/c1-17(10-19)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(20)14(12)18/h2-4,9H,5-8,10,19-20H2,1H3,(H2,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395942
(US10308660, Example 18)Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM392323
(3-((2-amino-3-chloropyridin-4-yl)thio)-6-(4-(amino...)Show InChI InChI=1S/C16H22ClN7S/c1-16(9-18)3-6-24(7-4-16)11-8-22-15(14(20)23-11)25-10-2-5-21-13(19)12(10)17/h2,5,8H,3-4,6-7,9,18H2,1H3,(H2,19,21)(H2,20,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395844
(6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM395844
(6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM50553789
(CHEMBL4747789)Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01170
BindingDB Entry DOI: 10.7270/Q2CC14BB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM396010
(US10308660, Example 111)Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H24F3N5O2S/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)18-26-10-14(17(29)27(18)2)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 26 | 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
BindingDB Entry DOI: 10.7270/Q29K4FQK |
More data for this
Ligand-Target Pair | |
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