Compile Data Set for Download or QSAR

Found 548 hits with Last Name = 'majumdar' 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
SH2B adapter protein 2 (Human)	BDBM484440 (US10934285, Example 24) Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4CCCCn4c3=O)c2Cl)c(N)n1 |r| Show InChI InChI=1S/C28H33ClN8O3S/c29-22-16(33-24(38)21-25(39)35-19-8-1-2-12-37(19)27(21)40)5-3-6-17(22)41-26-23(31)34-20(15-32-26)36-13-10-28(11-14-36)9-4-7-18(28)30/h3,5-6,15,18,39H,1-2,4,7-14,30H2,(H2,31,34)(H,33,38)/t18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350832 (CHEMBL1819274) Show SMILES CCc1nn2ccccc2c1CCN(Cc1ccc(\C=C\C(=O)NO)cc1)C(C)C Show InChI InChI=1S/C24H30N4O2/c1-4-22-21(23-7-5-6-15-28(23)25-22)14-16-27(18(2)3)17-20-10-8-19(9-11-20)12-13-24(29)26-30/h5-13,15,18,30H,4,14,16-17H2,1-3H3,(H,26,29)/b13-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350831 (CHEMBL1819273) Show SMILES CC(C)N(CCc1c(C)nn2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C23H28N4O2/c1-17(2)26(15-13-21-18(3)24-27-14-5-4-6-22(21)27)16-20-9-7-19(8-10-20)11-12-23(28)25-29/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,25,28)/b12-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
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)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350818 (CHEMBL1819257) Show SMILES COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C26H26N4O3/c1-33-24-13-15-28-17-22(24)26-21(20-4-2-3-5-23(20)29-26)12-14-27-16-19-8-6-18(7-9-19)10-11-25(31)30-32/h2-11,13,15,17,27,29,32H,12,14,16H2,1H3,(H,30,31)/b11-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484457 (US10934285, Example 43) Show SMILES N[C@@H]1CCCC11CCN(CC1)c1nnc(Sc2cccc(NC(=O)c3c(O)nc4CCCCn4c3=O)c2Cl)c(N)n1 |r| Show InChI InChI=1S/C27H32ClN9O3S/c28-20-15(31-22(38)19-23(39)32-18-8-1-2-12-37(18)25(19)40)5-3-6-16(20)41-24-21(30)33-26(35-34-24)36-13-10-27(11-14-36)9-4-7-17(27)29/h3,5-6,17,39H,1-2,4,7-14,29H2,(H,31,38)(H2,30,33,35)/t17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350827 (CHEMBL1819267) Show SMILES CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:21.22| Show InChI InChI=1S/C23H28N4O2/c1-23(2,3)21-18(19-5-4-13-25-22(19)26-21)12-14-24-15-17-8-6-16(7-9-17)10-11-20(28)27-29/h4-11,13,24,29H,12,14-15H2,1-3H3,(H,25,26)(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350835 (CHEMBL1819272) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c(nn3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C25H24N4O2/c30-24(28-31)14-13-19-9-11-20(12-10-19)18-26-16-15-22-23-8-4-5-17-29(23)27-25(22)21-6-2-1-3-7-21/h1-14,17,26,31H,15-16,18H2,(H,28,30)/b14-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350820 (CHEMBL1819260) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C24H29N3O2/c1-24(2,3)23-20(19-6-4-5-7-21(19)26-23)14-15-25-16-18-10-8-17(9-11-18)12-13-22(28)27-29/h4-13,25-26,29H,14-16H2,1-3H3,(H,27,28)/b13-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484469 (US10934285, Example 55) Show SMILES CCC1N(C)C(=O)C(C(=O)Nc2cccc(Sc3ncc(nc3N)N3CCC(C)(N)CC3)c2Cl)=C1O |c:36| Show InChI InChI=1S/C24H30ClN7O3S/c1-4-14-19(33)17(23(35)31(14)3)21(34)29-13-6-5-7-15(18(13)25)36-22-20(26)30-16(12-28-22)32-10-8-24(2,27)9-11-32/h5-7,12,14,33H,4,8-11,27H2,1-3H3,(H2,26,30)(H,29,34)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484472 (US10934285, Example 59) Show SMILES CN1C(=O)C(C(=O)Nc2cccc(Sc3ncc(nc3N)N3CCC(C)(N)CC3)c2Cl)=C(O)C1(C)C |t:33| Show InChI InChI=1S/C24H30ClN7O3S/c1-23(2)18(33)16(22(35)31(23)4)20(34)29-13-6-5-7-14(17(13)25)36-21-19(26)30-15(12-28-21)32-10-8-24(3,27)9-11-32/h5-7,12,33H,8-11,27H2,1-4H3,(H2,26,30)(H,29,34)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<3	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484461 (US10934285, Example 47) Show SMILES CC1(N)CCN(CC1)c1nc2ccc(Sc3cccc(NC(=O)C4=C(O)CN(C4=O)c4ccccc4)c3Cl)nc2[nH]1 |c:24| Show InChI InChI=1S/C29H28ClN7O3S/c1-29(31)12-14-36(15-13-29)28-33-19-10-11-22(34-25(19)35-28)41-21-9-5-8-18(24(21)30)32-26(39)23-20(38)16-37(27(23)40)17-6-3-2-4-7-17/h2-11,38H,12-16,31H2,1H3,(H,32,39)(H,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484466 (US10934285, Example 52) Show SMILES CC1(N)CCN(CC1)c1nnc(Sc2cccc(NC(=O)C3=C(O)CN(C3=O)c3ccccc3)c2Cl)c(N)n1 |c:22| Show InChI InChI=1S/C26H27ClN8O3S/c1-26(29)10-12-34(13-11-26)25-31-21(28)23(32-33-25)39-18-9-5-8-16(20(18)27)30-22(37)19-17(36)14-35(24(19)38)15-6-3-2-4-7-15/h2-9,36H,10-14,29H2,1H3,(H,30,37)(H2,28,31,33)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350833 (CHEMBL1819275) Show SMILES CC(C)N(CCc1c(nn2ccccc12)-c1ccccc1)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C28H30N4O2/c1-21(2)31(20-23-13-11-22(12-14-23)15-16-27(33)30-34)19-17-25-26-10-6-7-18-32(26)29-28(25)24-8-4-3-5-9-24/h3-16,18,21,34H,17,19-20H2,1-2H3,(H,30,33)/b16-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350830 (CHEMBL1819270) Show SMILES Cc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C20H22N4O2/c1-15-18(19-4-2-3-13-24(19)22-15)11-12-21-14-17-7-5-16(6-8-17)9-10-20(25)23-26/h2-10,13,21,26H,11-12,14H2,1H3,(H,23,25)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484421 (US10934285, Example 5) Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4cnccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C25H26ClN9O3S/c1-25(13-27)5-8-34(9-6-25)16-12-30-23(20(28)32-16)39-15-4-2-3-14(19(15)26)31-21(36)18-22(37)33-17-11-29-7-10-35(17)24(18)38/h2-4,7,10-12,37H,5-6,8-9,13,27H2,1H3,(H2,28,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
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 Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350821 (CHEMBL1819261) Show SMILES CC(C)N(CCc1c([nH]c2ccccc12)C(C)(C)O)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C26H33N3O3/c1-18(2)29(17-20-11-9-19(10-12-20)13-14-24(30)28-32)16-15-22-21-7-5-6-8-23(21)27-25(22)26(3,4)31/h5-14,18,27,31-32H,15-17H2,1-4H3,(H,28,30)/b14-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484467 (US10934285, Example 53) Show SMILES CC1(N)CCN(CC1)c1cnc(Sc2cccc(NC(=O)C3=C(O)CN(C3=O)c3ccccc3)c2Cl)c(N)n1 |c:22| Show InChI InChI=1S/C27H28ClN7O3S/c1-27(30)10-12-34(13-11-27)20-14-31-25(23(29)33-20)39-19-9-5-8-17(22(19)28)32-24(37)21-18(36)15-35(26(21)38)16-6-3-2-4-7-16/h2-9,14,36H,10-13,15,30H2,1H3,(H2,29,33)(H,32,37)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484429 (US10934285, Example 13) Show SMILES Nc1nc(cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl)N1CCC(N)(CF)CC1 Show InChI InChI=1S/C25H24ClFN8O3S/c26-19-14(31-21(36)18-22(37)33-16-6-1-2-9-35(16)24(18)38)4-3-5-15(19)39-23-20(28)32-17(12-30-23)34-10-7-25(29,13-27)8-11-34/h1-6,9,12,37H,7-8,10-11,13,29H2,(H2,28,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350826 (CHEMBL1819266) Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3ncccc23)cc1 |w:5.5| Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-19-17(16)2-1-10-21-19/h1-8,10,13,20,25H,9,11-12H2,(H,21,22)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	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 HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484422 (US10934285, Example 6) Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4[nH]ccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C24H26ClN9O3S/c1-24(12-26)5-8-33(9-6-24)15-11-29-21(18(27)31-15)38-14-4-2-3-13(17(14)25)30-19(35)16-20(36)32-23-28-7-10-34(23)22(16)37/h2-4,7,10-11,36H,5-6,8-9,12,26H2,1H3,(H2,27,31)(H,28,32)(H,30,35)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484439 (US10934285, Example 23) Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)c(N)n1 |r| Show InChI InChI=1S/C28H29ClN8O3S/c29-22-16(33-24(38)21-25(39)35-19-8-1-2-12-37(19)27(21)40)5-3-6-17(22)41-26-23(31)34-20(15-32-26)36-13-10-28(11-14-36)9-4-7-18(28)30/h1-3,5-6,8,12,15,18,39H,4,7,9-11,13-14,30H2,(H2,31,34)(H,33,38)/t18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484430 (US10934285, Example 14) Show SMILES Nc1nc(cnc1Sc1cccc(NC(=O)c2c(O)nc3CCCCn3c2=O)c1Cl)N1CCC(N)(CF)CC1 Show InChI InChI=1S/C25H28ClFN8O3S/c26-19-14(31-21(36)18-22(37)33-16-6-1-2-9-35(16)24(18)38)4-3-5-15(19)39-23-20(28)32-17(12-30-23)34-10-7-25(29,13-27)8-11-34/h3-5,12,37H,1-2,6-11,13,29H2,(H2,28,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484419 (US10934285, Example 3) Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4sccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C24H25ClN8O3S2/c1-24(12-26)5-7-32(8-6-24)15-11-28-21(18(27)30-15)38-14-4-2-3-13(17(14)25)29-19(34)16-20(35)31-23-33(22(16)36)9-10-37-23/h2-4,9-11,35H,5-8,12,26H2,1H3,(H2,27,30)(H,29,34)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350829 (CHEMBL1819269) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnn3ccccc23)cc1 Show InChI InChI=1S/C19H20N4O2/c24-19(22-25)9-8-15-4-6-16(7-5-15)13-20-11-10-17-14-21-23-12-2-1-3-18(17)23/h1-9,12,14,20,25H,10-11,13H2,(H,22,24)/b9-8+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484451 (US10934285, Example 37) Show SMILES CC1(CN)CCN(CC1)c1nnc(Sc2cccc(NC(=O)C3=C(O)NC4CCCCN4C3=O)c2Cl)c(N)n1 |c:23| Show InChI InChI=1S/C25H32ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24-31-19(28)22(32-33-24)39-15-6-4-5-14(18(15)26)29-20(36)17-21(37)30-16-7-2-3-10-35(16)23(17)38/h4-6,16,30,37H,2-3,7-13,27H2,1H3,(H,29,36)(H2,28,31,33)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484426 (US10934285, Example 10) Show SMILES NCC1(O)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C25H25ClN8O4S/c26-19-14(30-21(35)18-22(36)32-16-6-1-2-9-34(16)24(18)37)4-3-5-15(19)39-23-20(28)31-17(12-29-23)33-10-7-25(38,13-27)8-11-33/h1-6,9,12,36,38H,7-8,10-11,13,27H2,(H2,28,31)(H,30,35)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484423 (US10934285, Example 7) Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4CCCCn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C26H31ClN8O3S/c1-26(14-28)8-11-34(12-9-26)18-13-30-24(21(29)32-18)39-16-6-4-5-15(20(16)27)31-22(36)19-23(37)33-17-7-2-3-10-35(17)25(19)38/h4-6,13,37H,2-3,7-12,14,28H2,1H3,(H2,29,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350838 (CHEMBL1819271) Show SMILES CCc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H24N4O2/c1-2-19-18(20-5-3-4-14-25(20)23-19)12-13-22-15-17-8-6-16(7-9-17)10-11-21(26)24-27/h3-11,14,22,27H,2,12-13,15H2,1H3,(H,24,26)/b11-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484470 (US10934285, Example 56) Show SMILES CNC1(C)CCN(CC1)c1cnc(Sc2cccc(NC(=O)C3=C(O)CN(C3=O)c3ccccc3)c2Cl)c(N)n1 |c:23| Show InChI InChI=1S/C28H30ClN7O3S/c1-28(31-2)11-13-35(14-12-28)21-15-32-26(24(30)34-21)40-20-10-6-9-18(23(20)29)33-25(38)22-19(37)16-36(27(22)39)17-7-4-3-5-8-17/h3-10,15,31,37H,11-14,16H2,1-2H3,(H2,30,34)(H,33,38)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484418 (US10934285, Example 2) Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C26H27ClN8O3S/c1-26(14-28)8-11-34(12-9-26)18-13-30-24(21(29)32-18)39-16-6-4-5-15(20(16)27)31-22(36)19-23(37)33-17-7-2-3-10-35(17)25(19)38/h2-7,10,13,37H,8-9,11-12,14,28H2,1H3,(H2,29,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484425 (US10934285, Example 9) Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4CNCCn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C25H30ClN9O3S/c1-25(13-27)5-8-34(9-6-25)16-12-30-23(20(28)32-16)39-15-4-2-3-14(19(15)26)31-21(36)18-22(37)33-17-11-29-7-10-35(17)24(18)38/h2-4,12,29,37H,5-11,13,27H2,1H3,(H2,28,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					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
SH2B adapter protein 2 (Human)	BDBM484459 (US10934285, Example 45) Show SMILES CC1(CN)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4CCCCn4c3=O)c2Cl)cn1 Show InChI InChI=1S/C26H30ClN7O3S/c1-26(15-28)8-11-33(12-9-26)19-13-30-20(14-29-19)38-17-6-4-5-16(22(17)27)31-23(35)21-24(36)32-18-7-2-3-10-34(18)25(21)37/h4-6,13-14,36H,2-3,7-12,15,28H2,1H3,(H,31,35)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484468 (US10934285, Example 54) Show SMILES CN1C(Cc2ccccc2)C(O)=C(C(=O)Nc2cccc(Sc3ncc(nc3N)N3CCC(C)(N)CC3)c2Cl)C1=O |t:12| Show InChI InChI=1S/C29H32ClN7O3S/c1-29(32)11-13-37(14-12-29)21-16-33-27(25(31)35-21)41-20-10-6-9-18(23(20)30)34-26(39)22-24(38)19(36(2)28(22)40)15-17-7-4-3-5-8-17/h3-10,16,19,38H,11-15,32H2,1-2H3,(H2,31,35)(H,34,39)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350824 (CHEMBL1819264) Show SMILES Cc1[nH]c2nccnc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:18.19| Show InChI InChI=1S/C19H21N5O2/c1-13-16(18-19(23-13)22-11-10-21-18)8-9-20-12-15-4-2-14(3-5-15)6-7-17(25)24-26/h2-7,10-11,20,26H,8-9,12H2,1H3,(H,22,23)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484446 (US10934285, Example 32) Show SMILES CC1(CN)CCN(CC1)c1nnc(Sc2cccc(NC(=O)c3c(O)nc4sccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C23H24ClN9O3S2/c1-23(11-25)5-7-32(8-6-23)21-28-16(26)19(30-31-21)38-13-4-2-3-12(15(13)24)27-17(34)14-18(35)29-22-33(20(14)36)9-10-37-22/h2-4,9-10,35H,5-8,11,25H2,1H3,(H,27,34)(H2,26,28,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484432 (US10934285, Example 16) Show SMILES NCC1(F)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4CCCCn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C25H28ClFN8O3S/c26-19-14(31-21(36)18-22(37)33-16-6-1-2-9-35(16)24(18)38)4-3-5-15(19)39-23-20(29)32-17(12-30-23)34-10-7-25(27,13-28)8-11-34/h3-5,12,37H,1-2,6-11,13,28H2,(H2,29,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					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
SH2B adapter protein 2 (Human)	BDBM484438 (US10934285, Example 22) Show SMILES N[C@@H]1C(F)(F)CCC11CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)c(N)n1 |r| Show InChI InChI=1S/C28H27ClF2N8O3S/c29-20-15(35-22(40)19-23(41)37-17-6-1-2-11-39(17)25(19)42)4-3-5-16(20)43-24-21(32)36-18(14-34-24)38-12-9-27(10-13-38)7-8-28(30,31)26(27)33/h1-6,11,14,26,41H,7-10,12-13,33H2,(H2,32,36)(H,35,40)/t26-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350828 (CHEMBL1819268) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnc3ccccn23)cc1 Show InChI InChI=1S/C19H20N4O2/c24-19(22-25)9-8-15-4-6-16(7-5-15)13-20-11-10-17-14-21-18-3-1-2-12-23(17)18/h1-9,12,14,20,25H,10-11,13H2,(H,22,24)/b9-8+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484447 (US10934285, Example 33) Show SMILES CC1(CN)CCN(CC1)c1nnc(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C25H26ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24-31-19(28)22(32-33-24)39-15-6-4-5-14(18(15)26)29-20(36)17-21(37)30-16-7-2-3-10-35(16)23(17)38/h2-7,10,37H,8-9,11-13,27H2,1H3,(H,29,36)(H2,28,31,33)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484431 (US10934285, Example 15) Show SMILES NCC1(F)CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C25H24ClFN8O3S/c26-19-14(31-21(36)18-22(37)33-16-6-1-2-9-35(16)24(18)38)4-3-5-15(19)39-23-20(29)32-17(12-30-23)34-10-7-25(27,13-28)8-11-34/h1-6,9,12,37H,7-8,10-11,13,28H2,(H2,29,32)(H,31,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					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| Show InChI	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))	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| Show InChI	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)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350822 (CHEMBL1819262) Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3cccnc23)cc1 |w:5.5| Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-17-2-1-10-21-19(16)17/h1-8,10,13,20,22,25H,9,11-12H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484455 (US10934285, Example 41) Show SMILES CC1(N)CCN(CC1)c1nnc(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)c(N)n1 Show InChI InChI=1S/C24H24ClN9O3S/c1-24(27)8-11-33(12-9-24)23-30-18(26)21(31-32-23)38-14-6-4-5-13(17(14)25)28-19(35)16-20(36)29-15-7-2-3-10-34(15)22(16)37/h2-7,10,36H,8-9,11-12,27H2,1H3,(H,28,35)(H2,26,30,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair
SH2B adapter protein 2 (Human)	BDBM484471 (US10934285, Example 57) Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cnc(Sc2cccc(NC(=O)C3=C(O)CN(C3=O)c3ccccc3)c2Cl)c(N)n1 |r,c:22| Show InChI InChI=1S/C27H28ClN7O3S/c1-15-12-34(13-16(2)31-15)21-11-30-26(24(29)33-21)39-20-10-6-9-18(23(20)28)32-25(37)22-19(36)14-35(27(22)38)17-7-4-3-5-8-17/h3-11,15-16,31,36H,12-14H2,1-2H3,(H2,29,33)(H,32,37)/t15-,16+	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of ...				US Patent US10934285 (2021) BindingDB Entry DOI: 10.7270/Q2MK6H10
					More data for this Ligand-Target Pair

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