Found 297 hits with Last Name = 'fortin' and Initial = 'd' 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
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| 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) |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439791
(CHEMBL2419706 | US9181266, 5)Show SMILES COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C27H34N4O5/c1-35-21-6-4-19(5-7-21)26(33)20-8-11-30(12-9-20)16-25(32)31(14-18-2-3-18)15-24-28-23-10-13-36-17-22(23)27(34)29-24/h4-7,18,20H,2-3,8-17H2,1H3,(H,28,29,34) | PDB
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| Article
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| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439799
(CHEMBL2419698 | US9181266, 13)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccs2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35) | PDB
Reactome pathway
KEGG
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| CHEMBL
MMDB
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PC sid
PDB
UniChem
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| Article
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| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50318567
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis |
J Med Chem 55: 1127-36 (2012)
Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
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DrugBank
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| PC cid
PC sid
UniChem
| Article
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| 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 | |
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
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| Article
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| 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)) | 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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146127
(US8957068, 162)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)n1 |r| Show InChI InChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1 | PDB
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| | n/a | n/a | 10 | 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)) | 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
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KEGG
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| PDB
Article
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| 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
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| PDB
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| 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 | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50318567
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged TNKS1P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis |
J Med Chem 55: 1127-36 (2012)
Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50279397
(CHEMBL4169151 | US11311527, Cpd ID IDH889 | US1137...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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 | |
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
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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
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| 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 | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439792
(CHEMBL2419705 | US9181266, 24)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C26H31FN4O4/c27-20-5-3-18(4-6-20)25(33)19-7-10-30(11-8-19)15-24(32)31(13-17-1-2-17)14-23-28-22-9-12-35-16-21(22)26(34)29-23/h3-6,17,19H,1-2,7-16H2,(H,28,29,34) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439796
(CHEMBL2419701 | US9181266, 26)Show SMILES CC(C)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C26H33FN4O4/c1-17(2)13-31(14-23-28-22-9-12-35-16-21(22)26(34)29-23)24(32)15-30-10-7-19(8-11-30)25(33)18-3-5-20(27)6-4-18/h3-6,17,19H,7-16H2,1-2H3,(H,28,29,34) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146127
(US8957068, 162)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)n1 |r| Show InChI InChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1 | PDB
KEGG
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B.MOAD
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| PC cid
PC sid
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Similars
| | n/a | n/a | 17 | 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)) | BDBM50553786
(CHEMBL4789106)Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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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) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50279397
(CHEMBL4169151 | US11311527, Cpd ID IDH889 | US1137...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1 | PDB
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B.MOAD
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MCE
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PDB
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Similars
| PDB
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146127
(US8957068, 162)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)n1 |r| Show InChI InChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1 | PDB
KEGG
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Similars
| | n/a | n/a | 22 | 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)) | 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)) | 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)) | 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
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| Purchase
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
| 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)) | BDBM50553784
(CHEMBL4762625) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 29 | 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)) | BDBM392315
(6-(4-(aminomethyl)-4-methylpiperidin-1-yl)-3-((2-(...)Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccnc2C(F)(F)F)c(N)n1 Show InChI InChI=1S/C17H21F3N6S/c1-16(10-21)4-7-26(8-5-16)12-9-24-15(14(22)25-12)27-11-3-2-6-23-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H2,22,25) | 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 | 29 | 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 | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50514402
(CHEMBL4535757 | US11345701, Compound Amg-510)Show SMILES CC(C)c1nccc(C)c1-n1c2nc(c(F)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(31.19,-31.19,;32.52,-31.96,;32.53,-33.49,;33.85,-31.18,;35.18,-31.95,;36.51,-31.17,;36.5,-29.62,;35.16,-28.87,;35.15,-27.33,;33.84,-29.64,;32.51,-28.88,;32.5,-27.35,;33.85,-26.57,;33.84,-25.02,;32.5,-24.25,;32.5,-22.71,;31.17,-25.02,;31.17,-26.57,;29.84,-27.34,;29.84,-28.87,;31.17,-29.64,;29.83,-30.4,;28.51,-26.56,;28.52,-25.02,;27.2,-24.24,;25.86,-25,;25.85,-26.54,;27.19,-27.33,;27.18,-28.87,;24.53,-24.22,;24.54,-22.68,;23.19,-24.98,;21.85,-24.2,;35.17,-24.24,;36.51,-25.01,;36.51,-26.55,;37.84,-24.24,;37.84,-22.69,;36.49,-21.92,;35.16,-22.71,;33.82,-21.94,)| Show InChI InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/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 | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of KRAS G12C mutant in human NCI-H358 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 | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50380590
(CHEMBL1898239)Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1 Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3 | PDB
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MCE
MMDB
PC cid
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Similars
| PDB
Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis |
J Med Chem 55: 1127-36 (2012)
Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439795
(CHEMBL2419702 | US9181266, 34)Show SMILES CCCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C25H31FN4O4/c1-2-10-30(14-22-27-21-9-13-34-16-20(21)25(33)28-22)23(31)15-29-11-7-18(8-12-29)24(32)17-3-5-19(26)6-4-17/h3-6,18H,2,7-16H2,1H3,(H,27,28,33) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439800
(CHEMBL2419697 | US9181266, 1)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C22H25FN4O4/c23-16-3-1-14(2-4-16)21(29)15-5-8-27(9-6-15)12-20(28)24-11-19-25-18-7-10-31-13-17(18)22(30)26-19/h1-4,15H,5-13H2,(H,24,28)(H,25,26,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
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 | 40 | 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 | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50380595
(CHEMBL1867804)Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis |
J Med Chem 55: 1127-36 (2012)
Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439797
(CHEMBL2419700 | US9181266, 22)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C28H30FN5O4/c29-21-6-4-19(5-7-21)27(36)20-8-12-33(13-9-20)17-26(35)34(15-22-3-1-2-11-30-22)16-25-31-24-10-14-38-18-23(24)28(37)32-25/h1-7,11,20H,8-10,12-18H2,(H,31,32,37) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50380591
(CHEMBL2016633)Show SMILES Oc1c2[C@@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:6| Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis |
J Med Chem 55: 1127-36 (2012)
Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439798
(CHEMBL2419699 | US9181266, 38)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C29H31FN4O4/c30-23-8-6-21(7-9-23)28(36)22-10-13-33(14-11-22)18-27(35)34(16-20-4-2-1-3-5-20)17-26-31-25-12-15-38-19-24(25)29(37)32-26/h1-9,22H,10-19H2,(H,31,32,37) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM392347
(US10301278, Example 30)Show SMILES CC1(N)CCN(CC1)c1cnc(Sc2cccnc2C(F)(F)F)c(N)n1 Show InChI InChI=1S/C16H19F3N6S/c1-15(21)4-7-25(8-5-15)11-9-23-14(13(20)24-11)26-10-3-2-6-22-12(10)16(17,18)19/h2-3,6,9H,4-5,7-8,21H2,1H3,(H2,20,24) | 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 | 67 | 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)) | BDBM392330
(US10301278, Example 2)Show InChI InChI=1S/C16H20ClN5S/c1-16(19)6-8-22(9-7-16)13-10-20-15(14(18)21-13)23-12-5-3-2-4-11(12)17/h2-5,10H,6-9,19H2,1H3,(H2,18,21) | 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 | 70 | 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)) | BDBM38019
(US10093646, Compound 1 | US10301278, Example 00003...)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
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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
BindingDB Entry DOI: 10.7270/Q2JQ14J1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439794
(CHEMBL2419703)Show SMILES CCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C24H29FN4O4/c1-2-29(13-21-26-20-9-12-33-15-19(20)24(32)27-21)22(30)14-28-10-7-17(8-11-28)23(31)16-3-5-18(25)6-4-16/h3-6,17H,2,7-15H2,1H3,(H,26,27,32) | PDB
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| 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 WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
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 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
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| n/a | n/a | 70 | 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) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50279397
(CHEMBL4169151 | US11311527, Cpd ID IDH889 | US1137...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1 | PDB
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| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 11
(Homo sapiens (Human)) | BDBM38027
(US10093646, Example 8 | US10774065, Example 8 | US...)Show SMILES CC1(CN)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C22H24N4O3S/c1-29-19-12-6-4-10-17(19)26-21(16-9-3-5-11-18(16)27)23-24-22(26)30-15-20(28)25-13-7-2-8-14-25/h3-6,9-12,27H,2,7-8,13-15H2,1H3 | PDB
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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 | |
Protein Wnt-3a
(Mus musculus) | BDBM50380591
(CHEMBL2016633)Show SMILES Oc1c2[C@@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:6| Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17-/m0/s1 | PDB
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| n/a | n/a | 77 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay |
J Med Chem 55: 1127-36 (2012)
Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Mus musculus) | BDBM50318567
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20) | PDB
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| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay |
J Med Chem 55: 1127-36 (2012)
Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM88120
(US10245267, Example 1156 | US10709712, Example 115...)Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1-c1cc(OCCO)nc(c1)N1CCOCC1 Show InChI InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) | PDB
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| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of RAF in human A-375 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) |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50318567
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20) | PDB
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| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin |
J Med Chem 56: 6495-511 (2013)
Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458784
(CHEMBL4216196)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)cc3)cn2)n1 |r| Show InChI InChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)20-25-10-17(11-26-20)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1 | PDB
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TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
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