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Compile Data Set for Download or QSAR

Found 1209 hits with Last Name = 'moore' and Initial = 'd'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075926
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(CCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-37-31-21-25(8-11-27(31)23-35-17-4-5-18-35)20-30-29-13-12-28(36)22-32(29)38-33(30)26-9-6-24(7-10-26)14-19-34-15-2-3-16-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075934
PNG
(2-[4-(2-Amino-3-hydroxy-propoxy)-phenyl]-3-(3-meth...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCC(N)CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C30H34N2O4S/c1-35-28-15-20(4-5-22(28)17-32-12-2-3-13-32)14-27-26-11-8-24(34)16-29(26)37-30(27)21-6-9-25(10-7-21)36-19-23(31)18-33/h4-11,15-16,23,33-34H,2-3,12-14,17-19,31H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086246
PNG
(CHEMBL3425758)
Show SMILES C(Nc1nc(Cc2ccccc2)cc2CCNCCc12)C1CC1
Show InChI InChI=1S/C20H25N3/c1-2-4-15(5-3-1)12-18-13-17-8-10-21-11-9-19(17)20(23-18)22-14-16-6-7-16/h1-5,13,16,21H,6-12,14H2,(H,22,23)
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0.5n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075928
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[6-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)nc2)ccc1CN1CCCC1
Show InChI InChI=1S/C32H37N3O3S/c1-37-29-19-23(6-7-25(29)22-35-14-4-5-15-35)18-28-27-10-9-26(36)20-30(27)39-32(28)24-8-11-31(33-21-24)38-17-16-34-12-2-3-13-34/h6-11,19-21,36H,2-5,12-18,22H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075937
PNG
(2-{4-[2-(2-Hydroxymethyl-pyrrolidin-1-yl)-ethoxy]-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075938
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O3S/c1-37-31-21-24(6-7-26(31)23-35-16-4-5-17-35)20-30-29-13-10-27(36)22-32(29)39-33(30)25-8-11-28(12-9-25)38-19-18-34-14-2-3-15-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075932
PNG
(2-(1,1-Dioxo-1lambda*6*-thiomorpholin-4-yl)-N-{4-[...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN3CCS(=O)(=O)CC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H37N3O5S2/c1-41-30-19-23(4-5-25(30)21-35-12-2-3-13-35)18-29-28-11-10-27(37)20-31(28)42-33(29)24-6-8-26(9-7-24)34-32(38)22-36-14-16-43(39,40)17-15-36/h4-11,19-20,37H,2-3,12-18,21-22H2,1H3,(H,34,38)
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075935
PNG
(3-(3-Methyl-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(...)
Show SMILES Cc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-24-20-25(6-7-27(24)23-35-16-4-5-17-35)21-31-30-13-10-28(36)22-32(30)38-33(31)26-8-11-29(12-9-26)37-19-18-34-14-2-3-15-34/h6-13,20,22,36H,2-5,14-19,21,23H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394056
PNG
(CHEMBL2158577)
Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C18H15ClFN5O3S/c1-28-13-5-11(19)10(4-12(13)26)16-15-9(6-21)7-23-17(15)25-18(24-16)29-8-14(27)22-3-2-20/h4-5,7,26H,2-3,8H2,1H3,(H,22,27)(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394065
PNG
(CHEMBL2158626)
Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SC)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C20H21Cl2N5OS/c1-4-27(5-2)6-7-28-16-8-13(14(21)9-15(16)22)18-17-12(10-23)11-24-19(17)26-20(25-18)29-3/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)
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2n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394058
PNG
(CHEMBL2158570)
Show SMILES CCNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C19H18ClN5O3S/c1-4-22-15(26)9-29-19-24-17(16-10(7-21)8-23-18(16)25-19)11-5-13(27-2)14(28-3)6-12(11)20/h5-6,8H,4,9H2,1-3H3,(H,22,26)(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075931
PNG
(3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PY...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2
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2.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075939
PNG
(2-Dimethylamino-N-{4-[6-hydroxy-3-(3-methoxy-4-pyr...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN(C)C)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C31H35N3O3S/c1-33(2)20-30(36)32-24-10-8-22(9-11-24)31-27(26-13-12-25(35)18-29(26)38-31)16-21-6-7-23(28(17-21)37-3)19-34-14-4-5-15-34/h6-13,17-18,35H,4-5,14-16,19-20H2,1-3H3,(H,32,36)
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2.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394064
PNG
(CHEMBL2158627)
Show SMILES COc1cc(Cl)c(cc1OCCN1CC[C@H](F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C21H21ClFN5O2S/c1-29-16-8-15(22)14(7-17(16)30-6-5-28-4-3-13(23)11-28)19-18-12(9-24)10-25-20(18)27-21(26-19)31-2/h7-8,10,13H,3-6,11H2,1-2H3,(H,25,26,27)/t13-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394059
PNG
(CHEMBL2158569)
Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NC(C)C)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C19H18ClN5O3S/c1-9(2)23-15(27)8-29-19-24-17(16-10(6-21)7-22-18(16)25-19)11-4-13(26)14(28-3)5-12(11)20/h4-5,7,9,26H,8H2,1-3H3,(H,23,27)(H,22,24,25)
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3n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086249
PNG
(CHEMBL3425755)
Show SMILES CNc1nc(Cc2ccccc2)cc2CCNCCc12
Show InChI InChI=1S/C17H21N3/c1-18-17-16-8-10-19-9-7-14(16)12-15(20-17)11-13-5-3-2-4-6-13/h2-6,12,19H,7-11H2,1H3,(H,18,20)
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3n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086248
PNG
(CHEMBL3425756)
Show SMILES CCNc1nc(Cc2ccccc2)cc2CCNCCc12
Show InChI InChI=1S/C18H23N3/c1-2-20-18-17-9-11-19-10-8-15(17)13-16(21-18)12-14-6-4-3-5-7-14/h3-7,13,19H,2,8-12H2,1H3,(H,20,21)
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3n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075927
PNG
(2-[4-(2-Amino-ethoxy)-phenyl]-3-(3-methoxy-4-pyrro...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C29H32N2O3S/c1-33-27-17-20(4-5-22(27)19-31-13-2-3-14-31)16-26-25-11-8-23(32)18-28(25)35-29(26)21-6-9-24(10-7-21)34-15-12-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394066
PNG
(CHEMBL2158625)
Show SMILES CSc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C20H19Cl2N5OS/c1-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(15(22)9-14(13)21)28-7-6-27-4-2-3-5-27/h8-9,11H,2-7H2,1H3,(H,24,25,26)
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4n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086250
PNG
(CHEMBL3425759)
Show SMILES CCCNc1nc(Cc2ccccc2)cc2CCNCCc12
Show InChI InChI=1S/C19H25N3/c1-2-10-21-19-18-9-12-20-11-8-16(18)14-17(22-19)13-15-6-4-3-5-7-15/h3-7,14,20H,2,8-13H2,1H3,(H,21,22)
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4n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075930
PNG
(2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-3-(4-pyrro...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H36N2O2S/c35-27-11-14-29-30(21-24-5-7-25(8-6-24)23-34-17-3-4-18-34)32(37-31(29)22-27)26-9-12-28(13-10-26)36-20-19-33-15-1-2-16-33/h5-14,22,35H,1-4,15-21,23H2
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4.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394057
PNG
(CHEMBL2158576)
Show SMILES COc1cc(Cl)c(cc1OC)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C19H17ClFN5O3S/c1-28-13-5-11(12(20)6-14(13)29-2)17-16-10(7-22)8-24-18(16)26-19(25-17)30-9-15(27)23-4-3-21/h5-6,8H,3-4,9H2,1-2H3,(H,23,27)(H,24,25,26)
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5n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075941
PNG
(3-(3-Hydroxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H36N2O3S/c35-26-9-12-28-29(19-23-5-6-25(30(36)20-23)22-34-15-3-4-16-34)32(38-31(28)21-26)24-7-10-27(11-8-24)37-18-17-33-13-1-2-14-33/h5-12,20-21,35-36H,1-4,13-19,22H2
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5.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075933
PNG
(2-[4-(2-Amino-ethyl)-phenyl]-3-(3-methoxy-4-pyrrol...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(CCN)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C29H32N2O2S/c1-33-27-17-21(6-9-23(27)19-31-14-2-3-15-31)16-26-25-11-10-24(32)18-28(25)34-29(26)22-7-4-20(5-8-22)12-13-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
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5.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394062
PNG
(CHEMBL2158630)
Show SMILES CCN(CC)CCSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C21H24ClN5O2S/c1-5-27(6-2)7-8-30-21-25-19(18-13(11-23)12-24-20(18)26-21)14-9-16(28-3)17(29-4)10-15(14)22/h9-10,12H,5-8H2,1-4H3,(H,24,25,26)
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7n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075929
PNG
(2-Amino-N-{4-[6-hydroxy-3-(3-methoxy-4-pyrrolidin-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C29H31N3O3S/c1-35-26-15-19(4-5-21(26)18-32-12-2-3-13-32)14-25-24-11-10-23(33)16-27(24)36-29(25)20-6-8-22(9-7-20)31-28(34)17-30/h4-11,15-16,33H,2-3,12-14,17-18,30H2,1H3,(H,31,34)
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7n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075940
PNG
(5-{6-Hydroxy-2-[4-(2-pyrrolidin-1-yl-ethoxy)-pheny...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(c3)C#N)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C33H35N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,23H2
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7.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394055
PNG
(CHEMBL2158563)
Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SCC(=O)NC)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C22H24Cl2N6O2S/c1-4-30(5-2)6-7-32-17-8-14(15(23)9-16(17)24)20-19-13(10-25)11-27-21(19)29-22(28-20)33-12-18(31)26-3/h8-9,11H,4-7,12H2,1-3H3,(H,26,31)(H,27,28,29)
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8n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075936
PNG
(3-(3-Aminomethyl-4-pyrrolidin-1-ylmethyl-benzyl)-2...)
Show SMILES NCc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H39N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,22-23,34H2
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11n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50433595
PNG
(CHEMBL2381827)
Show SMILES CCCC(Nc1cc(C)c(c(C)c1)-n1cc(cn1)C(F)(F)F)c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C26H29F3N4O3/c1-4-5-22(18-6-8-19(9-7-18)25(36)30-11-10-23(34)35)32-21-12-16(2)24(17(3)13-21)33-15-20(14-31-33)26(27,28)29/h6-9,12-15,22,32H,4-5,10-11H2,1-3H3,(H,30,36)(H,34,35)
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12n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin


Bioorg Med Chem Lett 23: 3051-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.014
BindingDB Entry DOI: 10.7270/Q27M099R
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394063
PNG
(CHEMBL2158628)
Show SMILES COc1cc(Cl)c(cc1OCCN1CCC(F)(F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C21H20ClF2N5O2S/c1-30-15-8-14(22)13(7-16(15)31-6-5-29-4-3-21(23,24)11-29)18-17-12(9-25)10-26-19(17)28-20(27-18)32-2/h7-8,10H,3-6,11H2,1-2H3,(H,26,27,28)
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12n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086252
PNG
(CHEMBL3425762)
Show SMILES CN(C)c1nc(Cc2ccccc2)cc2CCNCCc12
Show InChI InChI=1S/C18H23N3/c1-21(2)18-17-9-11-19-10-8-15(17)13-16(20-18)12-14-6-4-3-5-7-14/h3-7,13,19H,8-12H2,1-2H3
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12n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086247
PNG
(CHEMBL3425757)
Show SMILES CC(C)CNc1nc(Cc2ccccc2)cc2CCNCCc12
Show InChI InChI=1S/C20H27N3/c1-15(2)14-22-20-19-9-11-21-10-8-17(19)13-18(23-20)12-16-6-4-3-5-7-16/h3-7,13,15,21H,8-12,14H2,1-2H3,(H,22,23)
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12n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086251
PNG
(CHEMBL3425760)
Show SMILES CC(C)Nc1nc(Cc2ccccc2)cc2CCNCCc12
Show InChI InChI=1S/C19H25N3/c1-14(2)21-19-18-9-11-20-10-8-16(18)13-17(22-19)12-15-6-4-3-5-7-15/h3-7,13-14,20H,8-12H2,1-2H3,(H,21,22)
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13n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50433577
PNG
(CHEMBL2381848)
Show SMILES CCC[C@H](Oc1cc(C)c(c(C)c1)-n1cc(cn1)C(F)(F)F)c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin


Bioorg Med Chem Lett 23: 3051-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.014
BindingDB Entry DOI: 10.7270/Q27M099R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236511
PNG
(CHEMBL3718319)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)C(=O)N(C)Cc1ccc2nccnc2c1
Show InChI InChI=1S/C28H26N4O4/c1-17-3-5-19-14-20(6-10-25(19)32(17)28(36)22-8-7-21(33)15-26(22)34)27(35)31(2)16-18-4-9-23-24(13-18)30-12-11-29-23/h4,6-15,17,33-34H,3,5,16H2,1-2H3/t17-/m0/s1
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16n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50341310
PNG
(CHEMBL1766082 | Isopropyl 9-anti-({5-Methyl-6-[(2-...)
Show SMILES CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Oc2cccnc2C)c1C
Show InChI InChI=1S/C22H28N4O5/c1-13(2)29-22(27)26-8-16-10-28-11-17(9-26)19(16)31-21-14(3)20(24-12-25-21)30-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methyl...


J Med Chem 54: 1948-52 (2011)


Article DOI: 10.1021/jm200003p
BindingDB Entry DOI: 10.7270/Q2CZ37G0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086245
PNG
(CHEMBL3425761)
Show SMILES C(Nc1nc(Cc2ccccc2)cc2CCNCCc12)c1ccccc1
Show InChI InChI=1S/C23H25N3/c1-3-7-18(8-4-1)15-21-16-20-11-13-24-14-12-22(20)23(26-21)25-17-19-9-5-2-6-10-19/h1-10,16,24H,11-15,17H2,(H,25,26)
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22n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50341309
PNG
(CHEMBL1766081 | isopropyl 4-(5-methyl-6-(2-methylp...)
Show SMILES CC(C)OC(=O)N1CCC(CC1)Oc1ncnc(Oc2cccnc2C)c1C
Show InChI InChI=1S/C20H26N4O4/c1-13(2)26-20(25)24-10-7-16(8-11-24)27-18-14(3)19(23-12-22-18)28-17-6-5-9-21-15(17)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3
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23n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methyl...


J Med Chem 54: 1948-52 (2011)


Article DOI: 10.1021/jm200003p
BindingDB Entry DOI: 10.7270/Q2CZ37G0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236516
PNG
(CHEMBL3731789)
Show SMILES CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C31H26N4O4/c1-34(19-22-7-14-27-28(17-22)33-16-15-32-27)30(38)23-8-10-24(11-9-23)35(20-21-5-3-2-4-6-21)31(39)26-13-12-25(36)18-29(26)37/h2-18,36-37H,19-20H2,1H3
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26n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
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28n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Rattus norvegicus)
BDBM50341310
PNG
(CHEMBL1766082 | Isopropyl 9-anti-({5-Methyl-6-[(2-...)
Show SMILES CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Oc2cccnc2C)c1C
Show InChI InChI=1S/C22H28N4O5/c1-13(2)29-22(27)26-8-16-10-28-11-17(9-26)19(16)31-21-14(3)20(24-12-25-21)30-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3
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32n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methyl...


J Med Chem 54: 1948-52 (2011)


Article DOI: 10.1021/jm200003p
BindingDB Entry DOI: 10.7270/Q2CZ37G0
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM265209
PNG
(US9718793, 41j)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H26ClN3O5/c1-3-26-24(31)22-21(23(33-27-22)17-11-18(25)20(30)12-19(17)29)16-5-4-15(10-14(16)2)13-28-6-8-32-9-7-28/h4-5,10-12,29-30H,3,6-9,13H2,1-2H3,(H,26,31)
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32n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50341310
PNG
(CHEMBL1766082 | Isopropyl 9-anti-({5-Methyl-6-[(2-...)
Show SMILES CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Oc2cccnc2C)c1C
Show InChI InChI=1S/C22H28N4O5/c1-13(2)29-22(27)26-8-16-10-28-11-17(9-26)19(16)31-21-14(3)20(24-12-25-21)30-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3
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33n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methyl...


J Med Chem 54: 1948-52 (2011)


Article DOI: 10.1021/jm200003p
BindingDB Entry DOI: 10.7270/Q2CZ37G0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086253
PNG
(CHEMBL3425763)
Show SMILES C(c1ccccc1)c1cc2CCNCCc2cn1
Show InChI InChI=1S/C16H18N2/c1-2-4-13(5-3-1)10-16-11-14-6-8-17-9-7-15(14)12-18-16/h1-5,11-12,17H,6-10H2
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35n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of Cy3B conjugated serotonin analogue binding to human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cell membranes after 60 mi...


ACS Med Chem Lett 6: 329-33 (2015)


Article DOI: 10.1021/ml500507v
BindingDB Entry DOI: 10.7270/Q29K4CZW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236519
PNG
(CHEMBL3727843)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CN2CCCC2)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C30H29ClN4O3/c1-20-17-32-30(31)33-28(20)23-8-10-24(11-9-23)35(29(38)26-13-12-25(36)16-27(26)37)19-22-6-4-21(5-7-22)18-34-14-2-3-15-34/h4-13,16-17,36-37H,2-3,14-15,18-19H2,1H3
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37n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236514
PNG
(CHEMBL4100504)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)ncc1C
Show InChI InChI=1S/C22H20ClN3O3/c1-12-11-24-22(23)25-20(12)15-5-8-18-14(9-15)4-3-13(2)26(18)21(29)17-7-6-16(27)10-19(17)28/h5-11,13,27-28H,3-4H2,1-2H3/t13-/m0/s1
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37n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50437704
PNG
(CHEMBL2409078)
Show SMILES S=C(SC(=S)N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C12H20N2S3/c15-11(13-7-3-1-4-8-13)17-12(16)14-9-5-2-6-10-14/h1-10H2
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50n/an/an/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Competitive inhibition of Pin1 (unknown origin) by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 23: 4283-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.088
BindingDB Entry DOI: 10.7270/Q2DV1M9T
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50394061
PNG
(CHEMBL2158008)
Show SMILES CCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C20H21Cl2N5O2/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)
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62n/an/an/an/an/an/an/an/a



Vernalis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay


Bioorg Med Chem 20: 6770-89 (2012)


Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4
More data for this
Ligand-Target Pair
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