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Compile Data Set for Download or QSAR

Found 620 hits with Last Name = 'ruel' and Initial = 'r'   
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
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM85177
PNG
(CAS_80558-61-8 | M&B-28767 | NSC_119139)
Show SMILES OC(COc1ccccc1)C=CC1CCC(=O)C1CCCCCCC(O)=O |w:11.12|
Show InChI InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)
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0.140n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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0.230 -55.0n/an/an/an/an/a7.525



Merck Research Laboratories



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Biol Chem 273: 32608-13 (1998)


Article DOI: 10.1021/jm0499458
BindingDB Entry DOI: 10.7270/Q26D5R5V
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM85603
PNG
(CAS_5311503 | NSC_5311503 | ZK110841)
Show SMILES OC(C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O)C1CCCCC1 |w:2.1,12.12|
Show InChI InChI=1S/C21H33ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)
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0.300n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM85183
PNG
(CAS_60325-46-4 | NSC_43251 | SULPROSTONE)
Show SMILES CS(=O)(=O)NC(=O)CCCC=CCC1C(C=CC(O)COc2ccccc2)C(O)CC1=O |w:10.9,15.14|
Show InChI InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)
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0.350n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM85175
PNG
(BW245C | CAS_72814-32-5 | NSC_3080928)
Show SMILES OC(CCn1c(CCCCCCC(O)=O)c(O)[nH]c1=O)C1CCCCC1
Show InChI InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14,16,22,25H,1-13H2,(H,20,26)(H,23,24)
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0.400n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50085910
PNG
((Z)-7-{(1R,2R,3R,5S)-2-[(E)-(R)-4-(3-Chloro-phenox...)
Show SMILES O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
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0.470n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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0.790n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM82213
PNG
(CAS_41598-07-6 | NSC_114678 | PGD2)
Show SMILES CCCCCC(O)CC=C1C(CC=CCCCC(O)=O)C=CC1=O |w:8.7,12.11,c:20|
Show InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)
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1.70n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM85603
PNG
(CAS_5311503 | NSC_5311503 | ZK110841)
Show SMILES OC(C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O)C1CCCCC1 |w:2.1,12.12|
Show InChI InChI=1S/C21H33ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)
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1.80n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM85173
PNG
(CAS_40666-16-8 | FLUPROSTENOL | NSC_5311100)
Show SMILES OC(COc1cccc(c1)C(F)(F)F)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O |w:15.16,24.25|
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)
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2.30n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50240648
PNG
(LATANOPROST (FREE ACID) | PhXA 41 | Xalatan | isop...)
Show SMILES CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1 |r|
Show InChI InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50020300
PNG
((S-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-oct-1-enyl...)
Show SMILES CCCCC[C@H](O)\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17?,18-,19+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50017021
PNG
(CHEMBL3287047 | US9428504, 1)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2cccc3O)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H35F3N4O3/c1-29(2,3)19-37-17-15-30(16-18-37)20-38(27-23(30)7-6-10-26(27)39)25-9-5-4-8-24(25)36-28(40)35-21-11-13-22(14-12-21)41-31(32,33)34/h4-14,39H,15-20H2,1-3H3,(H2,35,36,40)
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to P2Y1 receptor in human platelets


Bioorg Med Chem Lett 24: 1294-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.066
BindingDB Entry DOI: 10.7270/Q20G3MQF
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(Homo sapiens (Human))
BDBM50008781
PNG
(7-(3-(2-ethyl-N-phenylhydrazinecarboxamide)-7-oxa-...)
Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18+,19?/m1/s1
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4.10n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445214
PNG
(CHEMBL3104636)
Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)
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4.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50085910
PNG
((Z)-7-{(1R,2R,3R,5S)-2-[(E)-(R)-4-(3-Chloro-phenox...)
Show SMILES O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445208
PNG
(CHEMBL3105199)
Show SMILES CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc21
Show InChI InChI=1S/C32H37F3N4O2/c1-30(2,3)22-38-19-16-31(17-20-38)18-21-39(27-10-6-4-8-25(27)31)28-11-7-5-9-26(28)37-29(40)36-23-12-14-24(15-13-23)41-32(33,34)35/h4-15H,16-22H2,1-3H3,(H2,36,37,40)
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4.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM85605
PNG
(GR 63799)
Show SMILES OC(COC1C(O)CC(=O)C1CC=CCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1)COc1ccccc1 |w:12.12|
Show InChI InChI=1S/C34H37NO8/c36-26(22-41-27-13-7-4-8-14-27)23-42-33-29(30(37)21-31(33)38)15-9-1-2-10-16-32(39)43-28-19-17-25(18-20-28)35-34(40)24-11-5-3-6-12-24/h1,3-9,11-14,17-20,26,29,31,33,36,38H,2,10,15-16,21-23H2,(H,35,40)
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4.77n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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4.90n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445201
PNG
(CHEMBL3105201)
Show SMILES CC(C)(C)CN1CCC2(C1)CN(c1ccccc21)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H33F3N4O2/c1-28(2,3)18-36-17-16-29(19-36)20-37(25-10-6-4-8-23(25)29)26-11-7-5-9-24(26)35-27(38)34-21-12-14-22(15-13-21)39-30(31,32)33/h4-15H,16-20H2,1-3H3,(H2,34,35,38)
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5.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445213
PNG
(CHEMBL3104624)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCCCC3)c3ccccc23)cc1
Show InChI InChI=1S/C27H26F3N3O2/c28-27(29,30)35-20-14-12-19(13-15-20)31-25(34)32-22-9-3-5-11-24(22)33-18-26(16-6-1-7-17-26)21-8-2-4-10-23(21)33/h2-5,8-15H,1,6-7,16-18H2,(H2,31,32,34)
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5.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM85603
PNG
(CAS_5311503 | NSC_5311503 | ZK110841)
Show SMILES OC(C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O)C1CCCCC1 |w:2.1,12.12|
Show InChI InChI=1S/C21H33ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)
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6n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50429537
PNG
(CHEMBL2333770)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445211
PNG
(CHEMBL3103636)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCCC3)c3ccccc23)cc1
Show InChI InChI=1S/C26H24F3N3O2/c27-26(28,29)34-19-13-11-18(12-14-19)30-24(33)31-21-8-2-4-10-23(21)32-17-25(15-5-6-16-25)20-7-1-3-9-22(20)32/h1-4,7-14H,5-6,15-17H2,(H2,30,31,33)
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6.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM82213
PNG
(CAS_41598-07-6 | NSC_114678 | PGD2)
Show SMILES CCCCCC(O)CC=C1C(CC=CCCCC(O)=O)C=CC1=O |w:8.7,12.11,c:20|
Show InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)
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6.70n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50435812
PNG
(CHEMBL2393201)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(s1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 3519-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.041
BindingDB Entry DOI: 10.7270/Q28S4RB4
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445210
PNG
(CHEMBL3102866)
Show SMILES CC1(C)CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc12
Show InChI InChI=1S/C25H24F3N3O2/c1-24(2)15-16-31(21-9-5-3-7-19(21)24)22-10-6-4-8-20(22)30-23(32)29-17-11-13-18(14-12-17)33-25(26,27)28/h3-14H,15-16H2,1-2H3,(H2,29,30,32)
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7.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445207
PNG
(CHEMBL3103635)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCC3)c3ccccc23)cc1
Show InChI InChI=1S/C25H22F3N3O2/c26-25(27,28)33-18-12-10-17(11-13-18)29-23(32)30-20-7-2-4-9-22(20)31-16-24(14-5-15-24)19-6-1-3-8-21(19)31/h1-4,6-13H,5,14-16H2,(H2,29,30,32)
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7.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM85606
PNG
(CAS_59122-46-2 | MISOPROSTOL (Free Acid))
Show SMILES CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC |r|
Show InChI InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1
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7.90n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445209
PNG
(CHEMBL3103625 | US9540323, Comparator 2 | US954032...)
Show SMILES CC1(C)CN(c2ccccc12)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c1-23(2)15-30(20-9-5-3-7-18(20)23)21-10-6-4-8-19(21)29-22(31)28-16-11-13-17(14-12-16)32-24(25,26)27/h3-14H,15H2,1-2H3,(H2,28,29,31)
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8.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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9.10n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM85177
PNG
(CAS_80558-61-8 | M&B-28767 | NSC_119139)
Show SMILES OC(COc1ccccc1)C=CC1CCC(=O)C1CCCCCCC(O)=O |w:11.12|
Show InChI InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)
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10n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50435813
PNG
(CHEMBL2393200)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(s1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H21F3N4O2S/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(34-22)15-10-12-16(13-11-15)33-24(25,26)27/h4-14H,1-3H3,(H,29,31)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 3519-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.041
BindingDB Entry DOI: 10.7270/Q28S4RB4
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50081444
PNG
(4'-(6-Oxo-11,12-dihydro-6H-dibenzo[b,f]azocin-5-yl...)
Show SMILES CC(C)(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)c1ccccc1
Show InChI InChI=1S/C38H34N2O4S/c1-38(2,31-14-4-3-5-15-31)37(42)39-45(43,44)35-19-11-9-16-32(35)29-22-20-27(21-23-29)26-40-34-18-10-7-13-30(34)25-24-28-12-6-8-17-33(28)36(40)41/h3-23H,24-26H2,1-2H3,(H,39,42)
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10n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Affinity at human EP1 receptor.


Bioorg Med Chem Lett 9: 2699-704 (1999)


BindingDB Entry DOI: 10.7270/Q2HX1BV9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50444488
PNG
(CHEMBL3092613)
Show SMILES CC(C)(C)CN1CCc2c(C1)cccc2Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C27H29F3N4O3/c1-26(2,3)17-34-15-13-21-18(16-34)6-4-8-23(21)36-24-22(7-5-14-31-24)33-25(35)32-19-9-11-20(12-10-19)37-27(28,29)30/h4-12,14H,13,15-17H2,1-3H3,(H2,32,33,35)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method


Bioorg Med Chem Lett 23: 6825-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.009
BindingDB Entry DOI: 10.7270/Q2TQ630T
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM23954
PNG
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)
Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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11n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM23954
PNG
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)
Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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11n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50435825
PNG
(CHEMBL2393213)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(s1)-c1ccccc1
Show InChI InChI=1S/C23H22N4OS/c1-23(2,3)17-12-7-8-14-19(17)28-20-18(13-9-15-24-20)25-22-27-26-21(29-22)16-10-5-4-6-11-16/h4-15H,1-3H3,(H,25,27)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 3519-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.041
BindingDB Entry DOI: 10.7270/Q28S4RB4
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445206
PNG
(CHEMBL3105195)
Show SMILES CC(C)(C)CN1CCC2(CN(c3cnccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C30H34F3N5O2/c1-28(2,3)19-37-16-13-29(14-17-37)20-38(26-18-34-15-12-23(26)29)25-7-5-4-6-24(25)36-27(39)35-21-8-10-22(11-9-21)40-30(31,32)33/h4-12,15,18H,13-14,16-17,19-20H2,1-3H3,(H2,35,36,39)
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM85338
PNG
(CAS_73121-56-9 | ENPROSTIL | NSC_5282207)
Show SMILES COC(=O)CCC=C=CCC1C(C=CC(O)COc2ccccc2)C(O)CC1=O |w:12.11,(-.79,-17.87,;.54,-17.1,;1.88,-17.87,;1.88,-19.41,;3.21,-17.1,;4.55,-17.87,;5.88,-17.1,;7.21,-17.87,;8.55,-18.64,;9.88,-17.87,;11.21,-18.64,;12.62,-18.02,;12.94,-16.51,;14.41,-16.03,;14.73,-14.53,;13.58,-13.5,;16.19,-14.05,;16.51,-12.55,;17.98,-12.07,;18.3,-10.56,;19.76,-10.09,;20.9,-11.12,;20.58,-12.62,;19.12,-13.1,;13.65,-19.16,;15.18,-19,;12.88,-20.49,;11.38,-20.17,;10.23,-21.2,)|
Show InChI InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3
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12n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50081440
PNG
(4'-(6-Oxo-11,12-dihydro-6H-dibenzo[b,f]azocin-5-yl...)
Show SMILES CO[C@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)(c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C38H31F3N2O5S/c1-48-37(38(39,40)41,30-13-3-2-4-14-30)36(45)42-49(46,47)34-18-10-8-15-31(34)28-21-19-26(20-22-28)25-43-33-17-9-6-12-29(33)24-23-27-11-5-7-16-32(27)35(43)44/h2-22H,23-25H2,1H3,(H,42,45)/t37-/m0/s1
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12n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Affinity at human EP1 receptor.


Bioorg Med Chem Lett 9: 2699-704 (1999)


BindingDB Entry DOI: 10.7270/Q2HX1BV9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445205
PNG
(CHEMBL3105200)
Show SMILES CC(C)(C)CN1CCCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)19-37-18-8-17-30(20-37)21-38(26-11-6-4-9-24(26)30)27-12-7-5-10-25(27)36-28(39)35-22-13-15-23(16-14-22)40-31(32,33)34/h4-7,9-16H,8,17-21H2,1-3H3,(H2,35,36,39)
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445204
PNG
(CHEMBL3104630)
Show SMILES COC(=O)N1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C28H27F3N4O4/c1-38-26(37)34-16-14-27(15-17-34)18-35(23-8-4-2-6-21(23)27)24-9-5-3-7-22(24)33-25(36)32-19-10-12-20(13-11-19)39-28(29,30)31/h2-13H,14-18H2,1H3,(H2,32,33,36)
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM85599
PNG
(CAS_146032-79-3 | SC-51322)
Show SMILES Clc1ccc2Oc3ccccc3CN(C(=O)NNC(=O)CCSCc3ccco3)c2c1
Show InChI InChI=1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
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13.8n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50109546
PNG
(5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-((S)-3-hydroxy-oct-...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2C\C(C[C@H]12)=C\CCCC(O)=O
Show InChI InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50435829
PNG
(CHEMBL2393211)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1ncc(s1)-c1ccccc1
Show InChI InChI=1S/C24H23N3OS/c1-24(2,3)18-12-7-8-14-20(18)28-22-19(13-9-15-25-22)27-23-26-16-21(29-23)17-10-5-4-6-11-17/h4-16H,1-3H3,(H,26,27)
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 3519-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.041
BindingDB Entry DOI: 10.7270/Q28S4RB4
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50435828
PNG
(CHEMBL2390979)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H22F3N3O2/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-16-12-10-15(11-13-16)23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 3519-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.041
BindingDB Entry DOI: 10.7270/Q28S4RB4
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50117700
PNG
(CHEMBL87366 | Thiophene-2-sulfonic acid (3-{4'-[3-...)
Show SMILES O=C(CCc1ccccc1-c1ccc(OCCCOc2cccc(CSCCc3ccccc3)c2)cc1)NS(=O)(=O)c1cccs1
Show InChI InChI=1S/C37H37NO5S3/c39-36(38-46(40,41)37-15-7-25-45-37)21-18-31-12-4-5-14-35(31)32-16-19-33(20-17-32)42-23-8-24-43-34-13-6-11-30(27-34)28-44-26-22-29-9-2-1-3-10-29/h1-7,9-17,19-20,25,27H,8,18,21-24,26,28H2,(H,38,39)
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16n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity at human Prostanoid EP3 receptor.


Bioorg Med Chem Lett 12: 2583-6 (2002)


BindingDB Entry DOI: 10.7270/Q2QN663S
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445202
PNG
(CHEMBL3103627)
Show SMILES CC1(C)CCN(c2ccccc12)c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H23F3N4O2/c1-23(2)13-15-31(20-8-4-3-6-18(20)23)21-19(7-5-14-28-21)30-22(32)29-16-9-11-17(12-10-16)33-24(25,26)27/h3-12,14H,13,15H2,1-2H3,(H2,29,30,32)
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16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
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