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Compile Data Set for Download or QSAR

Found 581 hits with Last Name = 'firestone' and Initial = 'b'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))		BDBM269484
PNG
(US10058534, 139)
Show SMILES CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM269467
PNG
((E)-3-(4-((2-(2-(1,1- difluoroethyl)phenyl)-6- hyd...)
Show SMILES CC(F)(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H18F2O4S/c1-25(26,27)20-5-3-2-4-18(20)24-23(19-12-9-16(28)14-21(19)32-24)31-17-10-6-15(7-11-17)8-13-22(29)30/h2-14,28H,1H3,(H,29,30)/b13-8+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM269456
PNG
((E)-3-(4-((2-(2-(1- fluoroethyl)phenyl)-6- hydroxy...)
Show SMILES CC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H19FO4S/c1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29/h2-15,27H,1H3,(H,28,29)/b13-8+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM269308
PNG
((E)-3-(4-((6-hydroxy-2- (2-isopropylphenyl)- benzo...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H22O4S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-10-18(27)15-23(22)31-26)30-19-11-7-17(8-12-19)9-14-24(28)29/h3-16,27H,1-2H3,(H,28,29)/b14-9+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50090462
PNG
(CHEMBL3581693 | US20240043442, Example GDC-0810)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))		BDBM50531540
PNG
(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)
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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
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM269364
PNG
((E)-3-(4-((2-(2- ethylphenyl)-6- hydroxybenzo[b] t...)
Show SMILES CCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H20O4S/c1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h3-15,26H,2H2,1H3,(H,27,28)/b14-9+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM269363
PNG
((E)-3-(4-((2-(4-fluoro- 2-(trifluoromethyl)- pheny...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(F)cc2C(F)(F)F)cc1
Show InChI InChI=1S/C24H14F4O4S/c25-14-4-8-17(19(11-14)24(26,27)28)23-22(18-9-5-15(29)12-20(18)33-23)32-16-6-1-13(2-7-16)3-10-21(30)31/h1-12,29H,(H,30,31)/b10-3+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM269366
PNG
((E)-3-(4-((2-(2-(tert- butyl)phenyl)-6- hydroxyben...)
Show SMILES CC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24O4S/c1-27(2,3)22-7-5-4-6-20(22)26-25(21-14-11-18(28)16-23(21)32-26)31-19-12-8-17(9-13-19)10-15-24(29)30/h4-16,28H,1-3H3,(H,29,30)/b15-10+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350832
PNG
(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+
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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
PNG
(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+
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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
Estrogen receptor


(Homo sapiens (Human))		BDBM269377
PNG
(US10058534, 31)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(=O)NCCC(F)(F)F)cc1
Show InChI InChI=1S/C26H20F3NO4S/c27-26(28,29)13-14-30-23(33)12-3-16-1-9-20(10-2-16)34-24-21-11-8-19(32)15-22(21)35-25(24)17-4-6-18(31)7-5-17/h1-12,15,31-32H,13-14H2,(H,30,33)/b12-3+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM269399
PNG
(US10058534, 54)
Show SMILES Cn1nnnc1\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C24H18N4O3S/c1-28-22(25-26-27-28)13-4-15-2-10-19(11-3-15)31-23-20-12-9-18(30)14-21(20)32-24(23)16-5-7-17(29)8-6-16/h2-14,29-30H,1H3/b13-4+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transc...

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM269354
PNG
((E)-3-(4-((6-hydroxy-2- (2-(trifluoromethyl)- phen...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C24H15F3O4S/c25-24(26,27)19-4-2-1-3-17(19)23-22(18-11-8-15(28)13-20(18)32-23)31-16-9-5-14(6-10-16)7-12-21(29)30/h1-13,28H,(H,29,30)/b12-7+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50238741
PNG
(CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H]
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350818
PNG
(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+
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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))		BDBM50350827
PNG
(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)
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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
PNG
(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+
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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
PNG
(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+
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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
Estrogen receptor


(Homo sapiens (Human))		BDBM269425
PNG
(US10058534, 80)
Show SMILES COCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H20O5S/c1-29-15-17-4-2-3-5-20(17)25-24(21-12-9-18(26)14-22(21)31-25)30-19-10-6-16(7-11-19)8-13-23(27)28/h2-14,26H,15H2,1H3,(H,27,28)/b13-8+
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350833
PNG
(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+
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n/an/a 3n/an/an/an/an/an/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
PNG
(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+
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n/an/a 3n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))		BDBM269400
PNG
((E)-2-(4- hydroxyphenyl)-3-(4- (2-(2-methyl-2H- te...)
Show SMILES Cn1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccc(O)cc3)cc2)n1
Show InChI InChI=1S/C24H18N4O3S/c1-28-26-22(25-27-28)13-4-15-2-10-19(11-3-15)31-23-20-12-9-18(30)14-21(20)32-24(23)16-5-7-17(29)8-6-16/h2-14,29-30H,1H3/b13-4+
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transc...

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50180684
PNG
(4-OHT | Afimoxifene | TamoGel)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transc...

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50238741
PNG
(CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H]
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transc...

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Protein Wnt-3a


(Homo sapiens (Human))		BDBM50439791
PNG
(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)
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n/an/a 3.5n/an/an/an/an/an/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
PNG
(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)
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n/an/a 3.60n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))		BDBM50238741
PNG
(CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H]
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced GREB1 ...

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50530254
PNG
(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
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n/an/a 4n/an/an/an/an/an/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
PNG
(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
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n/an/a 4n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))		BDBM269320
PNG
((E)-3-(4-((6-hydroxy-2- (o-tolyl)benzo- [b]thiophe...)
Show SMILES Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C24H18O4S/c1-15-4-2-3-5-19(15)24-23(20-12-9-17(25)14-21(20)29-24)28-18-10-6-16(7-11-18)8-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-8+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM269358
PNG
((E)-3-(4-((2-(4-fluoro- 2-methylphenyl)-6- hydroxy...)
Show SMILES Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C24H17FO4S/c1-14-12-16(25)5-9-19(14)24-23(20-10-6-17(26)13-21(20)30-24)29-18-7-2-15(3-8-18)4-11-22(27)28/h2-13,26H,1H3,(H,27,28)/b11-4+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350821
PNG
(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+
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n/an/a 4n/an/an/an/an/an/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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM247785
PNG
(US10112931, Example 388 | US9434719, 388 as TFA sa...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C20H20ClFN6O2/c1-12(22)17-10-30-20(29)28(17)18-7-8-23-19(26-18)25-13(2)16-9-27(11-24-16)15-5-3-14(21)4-6-15/h3-9,11-13,17H,10H2,1-2H3,(H,23,25,26)/t12-,13-,17+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis

ACS Med Chem Lett 9: 746-751 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM395942
PNG
(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
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n/an/a 4n/an/an/an/an/an/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
PNG
(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
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n/an/a 4n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))		BDBM269424
PNG
(US10058534, 79)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(F)F)cc1
Show InChI InChI=1S/C24H16F2O4S/c25-24(26)18-4-2-1-3-17(18)23-22(19-11-8-15(27)13-20(19)31-23)30-16-9-5-14(6-10-16)7-12-21(28)29/h1-13,24,27H,(H,28,29)/b12-7+
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n/an/a 4.20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM395936
PNG
(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
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n/an/a 5n/an/an/an/an/an/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
PNG
(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
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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
PNG
(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
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n/an/a 5n/an/an/an/an/an/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
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350826
PNG
(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)
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n/an/a 5n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM395936
PNG
(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
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n/an/a 5n/an/an/an/an/an/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
PNG
(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
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n/an/a 5n/an/an/an/an/an/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
PNG
(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
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n/an/a 5n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))		BDBM269445
PNG
((E)-3-(4-((6-hydroxy-2- (2-methylpyridin-3- yl)ben...)
Show SMILES Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C23H17NO4S/c1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h2-13,25H,1H3,(H,26,27)/b11-6+
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n/an/a 5.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50530254
PNG
(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
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n/an/a 6n/an/an/an/an/an/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
PNG
(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
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n/an/a 6n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))		BDBM269371
PNG
((S,E)-3-(4-((6-hydroxy- 2-(2-(1- hydroxyethyl)phen...)
Show SMILES C[C@H](O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C25H20O5S/c1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29/h2-15,26-27H,1H3,(H,28,29)/b13-8+/t15-/m0/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350838
PNG
(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+
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n/an/a 6n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))		BDBM269484
PNG
(US10058534, 139)
Show SMILES CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transc...

J Med Chem 61: 2837-2864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01682
BindingDB Entry DOI: 10.7270/Q2TB1986
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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