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Compile Data Set for Download or QSAR

Found 1706 hits with Last Name = 'bard' and Initial = 'f'   
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))		BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
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 0.0600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as inhibition of insulin-mediated cell proliferation after 6 days by Hoechst 33258 dye-...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50285009
PNG
(3-{3-[(3R,5R)-1-(tert-Butylcarbamoyl-methyl)-5-cyc...)
Show SMILES Cc1ccc2[C@H](C[C@@H](NC(=O)Nc3cccc(c3)C(O)=O)C(=O)N(CC(=O)NC(C)(C)C)c2c1)C1CCCCC1
Show InChI InChI=1S/C31H40N4O5/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-25(33-30(40)32-22-12-8-11-21(16-22)29(38)39)28(37)35(26(23)15-19)18-27(36)34-31(2,3)4/h8,11-16,20,24-25H,5-7,9-10,17-18H2,1-4H3,(H,34,36)(H,38,39)(H2,32,33,40)/t24-,25-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex

Bioorg Med Chem Lett 5: 1933-1936 (1995)


Article DOI: 10.1016/0960-894X(95)00327-P
BindingDB Entry DOI: 10.7270/Q22Z15H2
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50285009
PNG
(3-{3-[(3R,5R)-1-(tert-Butylcarbamoyl-methyl)-5-cyc...)
Show SMILES Cc1ccc2[C@H](C[C@@H](NC(=O)Nc3cccc(c3)C(O)=O)C(=O)N(CC(=O)NC(C)(C)C)c2c1)C1CCCCC1
Show InChI InChI=1S/C31H40N4O5/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-25(33-30(40)32-22-12-8-11-21(16-22)29(38)39)28(37)35(26(23)15-19)18-27(36)34-31(2,3)4/h8,11-16,20,24-25H,5-7,9-10,17-18H2,1-4H3,(H,34,36)(H,38,39)(H2,32,33,40)/t24-,25-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas

Bioorg Med Chem Lett 5: 1933-1936 (1995)


Article DOI: 10.1016/0960-894X(95)00327-P
BindingDB Entry DOI: 10.7270/Q22Z15H2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481062
PNG
(CHEMBL583904)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C19H16ClN3O2S/c20-13-7-9-14(10-8-13)26(24,25)23-17-4-2-1-3-15(17)18-16(11-21-22-18)19(23)12-5-6-12/h1-4,7-12,19H,5-6H2,(H,21,22)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481056
PNG
(CHEMBL572032)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)C#N
Show InChI InChI=1S/C21H15F3N4O2S/c22-21(23,24)14-4-6-15(7-5-14)31(29,30)28-18-9-12(10-25)1-8-16(18)19-17(11-26-27-19)20(28)13-2-3-13/h1,4-9,11,13,20H,2-3H2,(H,26,27)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
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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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
Presenilin-1


(Homo sapiens (Human))		BDBM50481086
PNG
(CHEMBL571602)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H18F3N5O2S/c25-24(26,27)17-4-6-18(7-5-17)35(33,34)32-21-9-15(16-10-28-13-29-11-16)3-8-19(21)22-20(12-30-31-22)23(32)14-1-2-14/h3-14,23H,1-2H2,(H,30,31)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481087
PNG
(CHEMBL571145)
Show SMILES FC(F)(F)C1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H11ClF3N3O2S/c18-10-5-7-11(8-6-10)27(25,26)24-14-4-2-1-3-12(14)15-13(9-22-23-15)16(24)17(19,20)21/h1-9,16H,(H,22,23)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50285019
PNG
(CHEMBL294161 | N-tert-Butyl-2-((3R,5R)-5-cyclohexy...)
Show SMILES Cc1ccc2[C@H](C[C@@H](NC(=O)Nc3cccc(c3)-c3nnn[nH]3)C(=O)N(CC(=O)NC(C)(C)C)c2c1)C1CCCCC1
Show InChI InChI=1S/C31H40N8O3/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-25(29(41)39(26(23)15-19)18-27(40)34-31(2,3)4)33-30(42)32-22-12-8-11-21(16-22)28-35-37-38-36-28/h8,11-16,20,24-25H,5-7,9-10,17-18H2,1-4H3,(H,34,40)(H2,32,33,42)(H,35,36,37,38)/t24-,25-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex

Bioorg Med Chem Lett 5: 1933-1936 (1995)


Article DOI: 10.1016/0960-894X(95)00327-P
BindingDB Entry DOI: 10.7270/Q22Z15H2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481063
PNG
(CHEMBL583662)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-n1ccnc1
Show InChI InChI=1S/C23H18F3N5O2S/c24-23(25,26)15-3-6-17(7-4-15)34(32,33)31-20-11-16(30-10-9-27-13-30)5-8-18(20)21-19(12-28-29-21)22(31)14-1-2-14/h3-14,22H,1-2H2,(H,28,29)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50285011
PNG
(CHEMBL294252 | N-tert-Butyl-2-{(3R,5R)-5-cyclohexy...)
Show SMILES Cc1ccc2[C@H](C[C@@H](NC(=O)Nc3cccc(c3)C(=O)NS(C)(=O)=O)C(=O)N(CC(=O)NC(C)(C)C)c2c1)C1CCCCC1
Show InChI InChI=1S/C32H43N5O6S/c1-20-14-15-24-25(21-10-7-6-8-11-21)18-26(30(40)37(27(24)16-20)19-28(38)35-32(2,3)4)34-31(41)33-23-13-9-12-22(17-23)29(39)36-44(5,42)43/h9,12-17,21,25-26H,6-8,10-11,18-19H2,1-5H3,(H,35,38)(H,36,39)(H2,33,34,41)/t25-,26-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex

Bioorg Med Chem Lett 5: 1933-1936 (1995)


Article DOI: 10.1016/0960-894X(95)00327-P
BindingDB Entry DOI: 10.7270/Q22Z15H2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481055
PNG
(CHEMBL571821)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(I)cc12
Show InChI InChI=1S/C20H15F3IN3O2S/c21-20(22,23)12-3-6-14(7-4-12)30(28,29)27-17-9-13(24)5-8-15(17)18-16(10-25-26-18)19(27)11-1-2-11/h3-11,19H,1-2H2,(H,25,26)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481089
PNG
(CHEMBL584330)
Show SMILES COC(=O)c1ccc2-c3n[nH]cc3C(C3CC3)N(c2c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H18F3N3O4S/c1-32-21(29)13-4-9-16-18(10-13)28(20(12-2-3-12)17-11-26-27-19(16)17)33(30,31)15-7-5-14(6-8-15)22(23,24)25/h4-12,20H,2-3H2,1H3,(H,26,27)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481058
PNG
(CHEMBL570694)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)N1CCOC1=O
Show InChI InChI=1S/C23H19F3N4O4S/c24-23(25,26)14-3-6-16(7-4-14)35(32,33)30-19-11-15(29-9-10-34-22(29)31)5-8-17(19)20-18(12-27-28-20)21(30)13-1-2-13/h3-8,11-13,21H,1-2,9-10H2,(H,27,28)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481061
PNG
(CHEMBL570379)
Show SMILES CC(C)C1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O2S/c1-12(2)19-16-11-21-22-18(16)15-5-3-4-6-17(15)23(19)26(24,25)14-9-7-13(20)8-10-14/h3-12,19H,1-2H3,(H,21,22)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM213578
PNG
(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...

J Med Chem 61: 8120-8135 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01040
BindingDB Entry DOI: 10.7270/Q2FX7D3X
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481081
PNG
(CHEMBL584956)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C20H16F3N3O2S/c21-20(22,23)13-7-9-14(10-8-13)29(27,28)26-17-4-2-1-3-15(17)18-16(11-24-25-18)19(26)12-5-6-12/h1-4,7-12,19H,5-6H2,(H,24,25)
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n/an/a 0.310n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481070
PNG
(CHEMBL571591)
Show SMILES CCC1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H16ClN3O2S/c1-2-16-15-11-20-21-18(15)14-5-3-4-6-17(14)22(16)25(23,24)13-9-7-12(19)8-10-13/h3-11,16H,2H2,1H3,(H,20,21)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481068
PNG
(CHEMBL584113)
Show SMILES Fc1ccc2N(C(C3CC3)c3c[nH]nc3-c2c1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H15F4N3O3S/c21-12-3-8-17-15(9-12)18-16(10-25-26-18)19(11-1-2-11)27(17)31(28,29)14-6-4-13(5-7-14)30-20(22,23)24/h3-11,19H,1-2H2,(H,25,26)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM213594
PNG
(US9278981, 186)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(SC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H18F3N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...

J Med Chem 61: 8120-8135 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01040
BindingDB Entry DOI: 10.7270/Q2FX7D3X
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237304
PNG
(CHEMBL4093325)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(cc1)C1CC1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H27NO3/c1-28(23-9-2-19(3-10-23)4-15-27(31)32)26-14-13-25(30)18-22(26)16-17-29(28)24-11-7-21(8-12-24)20-5-6-20/h2-4,7-15,18,20,30H,5-6,16-17H2,1H3,(H,31,32)/b15-4+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16384
PNG
(4-(4-fluorophenyl)-5-[3-(2-methoxyphenyl)-[1,2,4]t...)
Show SMILES COc1ccccc1-c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1
Show InChI InChI=1S/C22H15FN4O2/c1-28-18-5-3-2-4-17(18)22-26-25-19-11-8-15(12-27(19)22)21-20(24-13-29-21)14-6-9-16(23)10-7-14/h2-13H,1H3
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Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...

Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237322
PNG
(CHEMBL4088736)
Show SMILES CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(\C=C\C(O)=O)cc2)c(F)c1
Show InChI InChI=1S/C29H30FNO3/c1-19(2)16-21-6-12-27(26(30)17-21)31-15-14-22-18-24(32)10-11-25(22)29(31,3)23-8-4-20(5-9-23)7-13-28(33)34/h4-13,17-19,32H,14-16H2,1-3H3,(H,33,34)/b13-7+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16385
PNG
(5-[3-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-a]pyridi...)
Show SMILES CCOc1ccccc1-c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1
Show InChI InChI=1S/C23H17FN4O2/c1-2-29-19-6-4-3-5-18(19)23-27-26-20-12-9-16(13-28(20)23)22-21(25-14-30-22)15-7-10-17(24)11-8-15/h3-14H,2H2,1H3
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Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...

Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481064
PNG
(CHEMBL585713)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-c1cscn1
Show InChI InChI=1S/C23H17F3N4O2S2/c24-23(25,26)15-4-6-16(7-5-15)34(31,32)30-20-9-14(19-11-33-12-27-19)3-8-17(20)21-18(10-28-29-21)22(30)13-1-2-13/h3-13,22H,1-2H2,(H,28,29)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481043
PNG
(CHEMBL583660)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C19H16FN3O2S/c20-13-7-9-14(10-8-13)26(24,25)23-17-4-2-1-3-15(17)18-16(11-21-22-18)19(23)12-5-6-12/h1-4,7-12,19H,5-6H2,(H,21,22)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481069
PNG
(CHEMBL571175)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(Cl)cc12
Show InChI InChI=1S/C20H15ClF3N3O2S/c21-13-5-8-15-17(9-13)27(19(11-1-2-11)16-10-25-26-18(15)16)30(28,29)14-6-3-12(4-7-14)20(22,23)24/h3-11,19H,1-2H2,(H,25,26)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481075
PNG
(CHEMBL571817)
Show SMILES Fc1cc2N(C(C3CC3)c3c[nH]nc3-c2cc1F)S(=O)(=O)c1ncc(Cl)s1
Show InChI InChI=1S/C16H11ClF2N4O2S2/c17-13-6-20-16(26-13)27(24,25)23-12-4-11(19)10(18)3-8(12)14-9(5-21-22-14)15(23)7-1-2-7/h3-7,15H,1-2H2,(H,21,22)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50037849
PNG
(CHEMBL291458 | N-tert-Butyl-2-{(3R,5R)-3-[3-(3-chl...)
Show SMILES Cc1ccc2[C@H](C[C@@H](NC(=O)Nc3cccc(Cl)c3)C(=O)N(CC(=O)NC(C)(C)C)c2c1)c1ccccc1
Show InChI InChI=1S/C30H33ClN4O3/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-25(33-29(38)32-22-12-8-11-21(31)16-22)28(37)35(26(23)15-19)18-27(36)34-30(2,3)4/h5-16,24-25H,17-18H2,1-4H3,(H,34,36)(H2,32,33,38)/t24-,25-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex

Bioorg Med Chem Lett 5: 1933-1936 (1995)


Article DOI: 10.1016/0960-894X(95)00327-P
BindingDB Entry DOI: 10.7270/Q22Z15H2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237317
PNG
(CHEMBL4098286)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(CC(F)(F)F)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24F3NO3/c1-26(21-7-2-18(3-8-21)6-13-25(33)34)24-12-11-23(32)16-20(24)14-15-31(26)22-9-4-19(5-10-22)17-27(28,29)30/h2-13,16,32H,14-15,17H2,1H3,(H,33,34)/b13-6+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM213656
PNG
(US9278981, 248)
Show SMILES O[C@H]1CN(C[C@@H]1O)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1S/C21H18ClF2N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18-/m0/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...

J Med Chem 61: 8120-8135 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01040
BindingDB Entry DOI: 10.7270/Q2FX7D3X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50459091
PNG
(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...

J Med Chem 61: 8120-8135 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01040
BindingDB Entry DOI: 10.7270/Q2FX7D3X
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
Presenilin-1


(Homo sapiens (Human))		BDBM50481048
PNG
(CHEMBL584115)
Show SMILES Fc1cc2N(C(C3CC3)c3c[nH]nc3-c2cc1F)S(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C17H12ClF2N3O2S2/c18-14-3-4-15(26-14)27(24,25)23-13-6-12(20)11(19)5-9(13)16-10(7-21-22-16)17(23)8-1-2-8/h3-8,17H,1-2H2,(H,21,22)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481088
PNG
(CHEMBL568891)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C24H23F3N4O3S/c25-24(26,27)16-3-6-18(7-4-16)35(32,33)31-21-13-17(30-9-11-34-12-10-30)5-8-19(21)22-20(14-28-29-22)23(31)15-1-2-15/h3-8,13-15,23H,1-2,9-12H2,(H,28,29)
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n/an/a 0.580n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Protein kinase C eta type


(Homo sapiens (Human))		BDBM3183
PNG
(2-({2,6-dihydroxy-4-[({2-[(4-hydroxybenzene)amido]...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1CCCC1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H23NO10/c29-15-9-7-13(8-10-15)25(34)28-17-4-2-6-21(17)38-27(37)14-11-19(31)23(20(32)12-14)24(33)22-16(26(35)36)3-1-5-18(22)30/h1,3,5,7-12,17,21,29-32H,2,4,6H2,(H,28,34)(H,35,36)
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n/an/a 0.600n/an/an/an/a7.530



Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.

J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
Protein kinase C eta type


(Homo sapiens (Human))		BDBM3153
PNG
(2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H23NO10/c29-15-9-7-13(8-10-15)25(34)28-17-4-2-6-21(17)38-27(37)14-11-19(31)23(20(32)12-14)24(33)22-16(26(35)36)3-1-5-18(22)30/h1,3,5,7-12,17,21,29-32H,2,4,6H2,(H,28,34)(H,35,36)/t17-,21-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein Kinase C eta

Bioorg Med Chem Lett 5: 2155-2160 (1995)


Article DOI: 10.1016/0960-894X(95)00367-3
BindingDB Entry DOI: 10.7270/Q22N52RC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237332
PNG
(CHEMBL4078937)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(CC2CC2)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H29NO3/c1-29(24-9-4-20(5-10-24)8-15-28(32)33)27-14-13-26(31)19-23(27)16-17-30(29)25-11-6-22(7-12-25)18-21-2-3-21/h4-15,19,21,31H,2-3,16-18H2,1H3,(H,32,33)/b15-8+
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50285014
PNG
(3-{3-[(3R,5R)-1-(tert-Butylcarbamoyl-methyl)-5-cyc...)
Show SMILES COC(=O)c1cccc(NC(=O)N[C@@H]2C[C@H](C3CCCCC3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
Show InChI InChI=1S/C32H42N4O5/c1-20-14-15-24-25(21-10-7-6-8-11-21)18-26(29(38)36(27(24)16-20)19-28(37)35-32(2,3)4)34-31(40)33-23-13-9-12-22(17-23)30(39)41-5/h9,12-17,21,25-26H,6-8,10-11,18-19H2,1-5H3,(H,35,37)(H2,33,34,40)/t25-,26-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex

Bioorg Med Chem Lett 5: 1933-1936 (1995)


Article DOI: 10.1016/0960-894X(95)00327-P
BindingDB Entry DOI: 10.7270/Q22Z15H2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237305
PNG
(CHEMBL4072611)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(cc1)C1CCC1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H29NO3/c1-29(24-10-5-20(6-11-24)7-16-28(32)33)27-15-14-26(31)19-23(27)17-18-30(29)25-12-8-22(9-13-25)21-3-2-4-21/h5-16,19,21,31H,2-4,17-18H2,1H3,(H,32,33)/b16-7+
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Affinity of compound for Dopamine receptor D2 in rat striatal membrane determined for antagonist state (low affinity state, D2 Low) with [3H]spiperon...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481065
PNG
(CHEMBL571818)
Show SMILES C[C@H]1N(c2ccc(F)cc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H13ClFN3O2S/c1-10-15-9-20-21-17(15)14-8-12(19)4-7-16(14)22(10)25(23,24)13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)/t10-/m1/s1
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n/an/a 0.620n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481054
PNG
(CHEMBL583674)
Show SMILES CC1N(c2cc(O)ccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H14ClN3O3S/c1-10-15-9-19-20-17(15)14-7-4-12(22)8-16(14)21(10)25(23,24)13-5-2-11(18)3-6-13/h2-10,22H,1H3,(H,19,20)
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n/an/a 0.650n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481079
PNG
(CHEMBL585538)
Show SMILES Fc1ccc2N([C@H](C3CC3)c3c[nH]nc3-c2c1)S(=O)(=O)c1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F4N4O2S/c20-12-4-5-15-13(7-12)17-14(9-25-26-17)18(10-1-2-10)27(15)30(28,29)16-6-3-11(8-24-16)19(21,22)23/h3-10,18H,1-2H2,(H,25,26)/t18-/m1/s1
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n/an/a 0.670n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50459090
PNG
(CHEMBL4213152)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1[nH]ncc1F)C(=O)Nc1ccc(OC(F)(F)Cl)cc1 |r|
Show InChI InChI=1S/C20H17ClF3N5O3/c21-20(23,24)32-14-3-1-12(2-4-14)27-19(31)11-7-15(17-16(22)9-26-28-17)18(25-8-11)29-6-5-13(30)10-29/h1-4,7-9,13,30H,5-6,10H2,(H,26,28)(H,27,31)/t13-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...

J Med Chem 61: 8120-8135 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01040
BindingDB Entry DOI: 10.7270/Q2FX7D3X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16390
PNG
(4-(2,4-difluorophenyl)-5-[3-(1-methylcyclopropyl)-...)
Show SMILES CC1(CC1)c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1F
Show InChI InChI=1S/C19H14F2N4O/c1-19(6-7-19)18-24-23-15-5-2-11(9-25(15)18)17-16(22-10-26-17)13-4-3-12(20)8-14(13)21/h2-5,8-10H,6-7H2,1H3
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...

Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50285010
PNG
(3-{3-[(3R,5R)-1-(tert-Butylcarbamoyl-methyl)-8-met...)
Show SMILES Cc1ccc2[C@H](C[C@@H](NC(=O)Nc3cccc(c3)C(=O)Nc3nnn[nH]3)C(=O)N(CC(=O)NC(C)(C)C)c2c1)c1ccccc1
Show InChI InChI=1S/C32H35N9O4/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-25(29(44)41(26(23)15-19)18-27(42)36-32(2,3)4)34-31(45)33-22-12-8-11-21(16-22)28(43)35-30-37-39-40-38-30/h5-16,24-25H,17-18H2,1-4H3,(H,36,42)(H2,33,34,45)(H2,35,37,38,39,40,43)/t24-,25-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex

Bioorg Med Chem Lett 5: 1933-1936 (1995)


Article DOI: 10.1016/0960-894X(95)00327-P
BindingDB Entry DOI: 10.7270/Q22Z15H2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481067
PNG
(CHEMBL571387)
Show SMILES O=S(=O)(N1C(C2CC2)c2c[nH]nc2-c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H16N4O2S/c21-11-13-5-9-15(10-6-13)27(25,26)24-18-4-2-1-3-16(18)19-17(12-22-23-19)20(24)14-7-8-14/h1-6,9-10,12,14,20H,7-8H2,(H,22,23)
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n/an/a 0.740n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay

Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
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