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Compile Data Set for Download or QSAR

Found 805 hits with Last Name = 'luell' and Initial = 's'   
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
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to PMN membrane receptors


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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82n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Cavia porcellus)
BDBM50366241
PNG
(CHEMBL297624 | L-652731)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1CC[C@@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3/t15-,16-/m1/s1
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103n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit PAF binding to rabbit platelet membrane


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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104n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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116n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313983
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313980
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3|
Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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595n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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840n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313980
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3|
Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)
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1.08E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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9.13E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313983
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)
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2.47E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175745
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.3,.54,;3.97,-.23,;4.75,-1.56,;3.2,1.1,;2.64,-1,;2.64,-2.54,;1.31,-3.31,;-.03,-2.54,;-.04,-1.01,;1.3,-.23,;-1.36,-3.31,;-1.35,-4.86,;-2.69,-5.64,;-2.69,-7.17,;-4.03,-7.94,;-4.03,-9.48,;-2.69,-10.25,;-2.69,-11.79,;-1.35,-9.47,;-1.36,-7.94,;-.03,-7.16,;-4.03,-4.86,;-5.36,-5.63,;-6.69,-4.85,;-6.69,-3.31,;-8.02,-2.53,;-5.34,-2.55,;-5.33,-1.01,;-6.66,-.24,;-8,-1,;-6.66,1.3,;-5.31,2.07,;-3.98,1.29,;-3.99,-.25,;-2.67,-1.03,;-4.02,-3.32,;-2.69,-2.55,)|
Show InChI InChI=1S/C30H28Cl2F2N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(33)17-26(21)34)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type p38alpha (unknown origin)


J Biol Chem 282: 34663-71 (2007)


Article DOI: 10.1074/jbc.M704236200
BindingDB Entry DOI: 10.7270/Q2G44Q2F
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50290861
PNG
(5-{3-[1-(3,5-Dichloro-phenyl)-ethoxy]-2-phenyl-pip...)
Show SMILES C[C@@H](O[C@H]1CCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O2/c1-14(16-10-17(23)12-18(24)11-16)30-19-8-5-9-28(13-20-25-22(29)27-26-20)21(19)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19,21H,5,8-9,13H2,1H3,(H2,25,26,27,29)/t14-,19+,21+/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of NK1 receptor in rat liver microsomes.


Bioorg Med Chem Lett 7: 2959-2962 (1997)


Article DOI: 10.1016/S0960-894X(97)10118-4
BindingDB Entry DOI: 10.7270/Q2W66KRX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM15459
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1cc(ccn1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type p38alpha (unknown origin)


J Biol Chem 282: 34663-71 (2007)


Article DOI: 10.1074/jbc.M704236200
BindingDB Entry DOI: 10.7270/Q2G44Q2F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (Human))
BDBM15459
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1cc(ccn1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type p38beta (unknown origin)


J Biol Chem 282: 34663-71 (2007)


Article DOI: 10.1074/jbc.M704236200
BindingDB Entry DOI: 10.7270/Q2G44Q2F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191091
PNG
((S)-5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C[C@@H]1CCC(=O)N1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H31F7N2O2/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)39-24-10-9-23(26(24)17-4-6-21(29)7-5-17)36(2)15-22-8-11-25(38)37(22)3/h4-7,12-14,16,22-24,26H,8-11,15H2,1-3H3/t16-,22+,23-,24+,26+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50290865
PNG
(3-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-2-ph...)
Show SMILES C[C@@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3/t13-,18+,19+/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of NK1 receptor in rat liver microsomes.


Bioorg Med Chem Lett 7: 2959-2962 (1997)


Article DOI: 10.1016/S0960-894X(97)10118-4
BindingDB Entry DOI: 10.7270/Q2W66KRX
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50290859
PNG
(5-{3-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-2...)
Show SMILES C[C@@H](O[C@H]1CCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H24F6N4O2/c1-14(16-10-17(23(25,26)27)12-18(11-16)24(28,29)30)36-19-8-5-9-34(13-20-31-22(35)33-32-20)21(19)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19,21H,5,8-9,13H2,1H3,(H2,31,32,33,35)/t14-,19+,21+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of NK1 receptor in rat liver microsomes.


Bioorg Med Chem Lett 7: 2959-2962 (1997)


Article DOI: 10.1016/S0960-894X(97)10118-4
BindingDB Entry DOI: 10.7270/Q2W66KRX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191092
PNG
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)Cc1nnc[nH]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H25F7N4O/c1-14(16-9-17(24(27,28)29)11-18(10-16)25(30,31)32)37-21-8-7-20(36(2)12-22-33-13-34-35-22)23(21)15-3-5-19(26)6-4-15/h3-6,9-11,13-14,20-21,23H,7-8,12H2,1-2H3,(H,33,34,35)/t14-,20-,21+,23+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50290856
PNG
(3-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-2-ph...)
Show SMILES C[C@@H](O[C@H]1CCCN(Cc2nnc[nH]2)[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/t15-,20+,22+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonism of NK1 receptor in rat liver microsomes.


Bioorg Med Chem Lett 7: 2959-2962 (1997)


Article DOI: 10.1016/S0960-894X(97)10118-4
BindingDB Entry DOI: 10.7270/Q2W66KRX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191087
PNG
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CCN(Cc1nnc[nH]1)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C26H27F7N4O/c1-3-37(13-23-34-14-35-36-23)21-8-9-22(24(21)16-4-6-20(27)7-5-16)38-15(2)17-10-18(25(28,29)30)12-19(11-17)26(31,32)33/h4-7,10-12,14-15,21-22,24H,3,8-9,13H2,1-2H3,(H,34,35,36)/t15-,21-,22+,24+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191079
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES COCCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C26H29F7N2O3/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)38-22-8-7-21(35(9-10-37-2)14-23(34)36)24(22)16-3-5-20(27)6-4-16/h3-6,11-13,15,21-22,24H,7-10,14H2,1-2H3,(H2,34,36)/t15-,21-,22+,24+/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50052280
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nnc[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)13-34-19-7-4-8-33(12-20-30-14-31-32-20)21(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,21H,4,7-8,12-13H2,(H,30,31,32)/t19-,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonism of NK1 receptor in rat liver microsomes.


Bioorg Med Chem Lett 7: 2959-2962 (1997)


Article DOI: 10.1016/S0960-894X(97)10118-4
BindingDB Entry DOI: 10.7270/Q2W66KRX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191095
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(N)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H25F7N2O2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)35-20-8-7-19(33(2)12-21(32)34)22(20)14-3-5-18(25)6-4-14/h3-6,9-11,13,19-20,22H,7-8,12H2,1-2H3,(H2,32,34)/t13-,19-,20+,22+/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191107
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES CNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C25H27F7N2O2/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(34(3)13-22(35)33-2)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3,(H,33,35)/t14-,20-,21+,23+/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191081
PNG
((S)-5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C[C@@H]1CCC(=O)N1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29F7N2O2/c1-15(17-11-18(26(29,30)31)13-19(12-17)27(32,33)34)38-23-9-8-22(25(23)16-3-5-20(28)6-4-16)36(2)14-21-7-10-24(37)35-21/h3-6,11-13,15,21-23,25H,7-10,14H2,1-2H3,(H,35,37)/t15-,21+,22-,23+,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191082
PNG
(5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)Cc1n[nH]c(=O)[nH]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H25F7N4O2/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)38-20-8-7-19(22(20)14-3-5-18(26)6-4-14)36(2)12-21-33-23(37)35-34-21/h3-6,9-11,13,19-20,22H,7-8,12H2,1-2H3,(H2,33,34,35,37)/t13-,19-,20+,22+/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191099
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES CCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C25H27F7N2O2/c1-3-34(13-22(33)35)20-8-9-21(23(20)15-4-6-19(26)7-5-15)36-14(2)16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h4-7,10-12,14,20-21,23H,3,8-9,13H2,1-2H3,(H2,33,35)/t14-,20-,21+,23+/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191106
PNG
((R)-5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C[C@H]1CCC(=O)N1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29F7N2O2/c1-15(17-11-18(26(29,30)31)13-19(12-17)27(32,33)34)38-23-9-8-22(25(23)16-3-5-20(28)6-4-16)36(2)14-21-7-10-24(37)35-21/h3-6,11-13,15,21-23,25H,7-10,14H2,1-2H3,(H,35,37)/t15-,21-,22-,23+,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191096
PNG
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CCN[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C23H24F7NO/c1-3-31-19-8-9-20(21(19)14-4-6-18(24)7-5-14)32-13(2)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h4-7,10-13,19-21,31H,3,8-9H2,1-2H3/t13-,19-,20+,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191086
PNG
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CN[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C22H22F7NO/c1-12(14-9-15(21(24,25)26)11-16(10-14)22(27,28)29)31-19-8-7-18(30-2)20(19)13-3-5-17(23)6-4-13/h3-6,9-12,18-20,30H,7-8H2,1-2H3/t12-,18-,19+,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
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