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Compile Data Set for Download or QSAR

Found 762 hits with Last Name = 'you' and Initial = 'l'   
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
Inositol phosphorylceramide synthase


(Candida albicans)
BDBM50408926
PNG
(Aureobasidin A | CHEMBL1793802)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)[C@H](C)CC |r|
Show InChI InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Pharmacia Corp.

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins


Antimicrob Agents Chemother 53: 496-504 (2009)


Article DOI: 10.1128/AAC.00633-08
BindingDB Entry DOI: 10.7270/Q27H1JV5
More data for this
Ligand-Target Pair
Inositol phosphorylceramide synthase catalytic subunit AUR1


(Saccharomyces cerevisiae S288c)
BDBM50408926
PNG
(Aureobasidin A | CHEMBL1793802)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)[C@H](C)CC |r|
Show InChI InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Pharmacia Corp.

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae SJ21R inositol phosphorylceramide synthase preincubated for 30 mins


Antimicrob Agents Chemother 53: 496-504 (2009)


Article DOI: 10.1128/AAC.00633-08
BindingDB Entry DOI: 10.7270/Q27H1JV5
More data for this
Ligand-Target Pair
Inositol phosphorylceramide synthase


(Candida albicans)
BDBM50333121
PNG
(CHEMBL1631582 | Khafrefungin)
Show SMILES CCCCCCCCCC[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C=C(C)C(=O)[C@H](C)C=C(C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(O)=O |r,w:19.18,17.17,27.27|
Show InChI InChI=1S/C33H56O9/c1-8-9-10-11-12-13-14-15-16-22(3)28(35)23(4)17-21(2)18-24(5)29(36)25(6)19-26(7)33(41)42-27(20-34)30(37)31(38)32(39)40/h17-19,22-23,25,27-28,30-31,34-35,37-38H,8-16,20H2,1-7H3,(H,39,40)/t22-,23-,25+,27+,28+,30+,31-/m0/s1
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0.430n/an/an/an/an/an/an/an/a



Pharmacia Corp.

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins


Antimicrob Agents Chemother 53: 496-504 (2009)


Article DOI: 10.1128/AAC.00633-08
BindingDB Entry DOI: 10.7270/Q27H1JV5
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028059
PNG
(CHEMBL3338866)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccn2)-c2cncc(Cl)c2)nc1OC
Show InChI InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-((3H)-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2 rec...


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Inositol phosphorylceramide synthase


(Candida albicans)
BDBM50408926
PNG
(Aureobasidin A | CHEMBL1793802)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)[C@H](C)CC |r|
Show InChI InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
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0.550n/an/an/an/an/an/an/an/a



Pharmacia Corp.

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans inositol phosphorylceramide synthase


Antimicrob Agents Chemother 53: 496-504 (2009)


Article DOI: 10.1128/AAC.00633-08
BindingDB Entry DOI: 10.7270/Q27H1JV5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Microtus ochrogaster)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
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1.70n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50097380
PNG
(CHEMBL3586432)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1/C21H23N7O/c1-14-9-15(2)25-21(24-14)27-12-16-10-26(11-17(16)13-27)20(29)18-5-3-4-6-19(18)28-22-7-8-23-28/h3-9,16-17H,10-13H2,1-2H3/t16-,17+
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Oxytocin receptor


(Microtus ochrogaster)
BDBM50380759
PNG
(CHEMBL2017869)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OCCF)c1
Show InChI InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3
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2.90n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Oxytocin receptor


(Microtus ochrogaster)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
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3.60n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Oxytocin receptor


(Microtus ochrogaster)
BDBM50380757
PNG
(CHEMBL2017868)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C/I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4-
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4.20n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50412863
PNG
(CHEMBL359632 | JNJ-10397049)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50435057
PNG
(CHEMBL2391300)
Show SMILES CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(CC1)c1ccccc1C)C2(C)C |r,TLB:11:12:35:16.15|
Show InChI InChI=1S/C27H44N4O5S2/c1-20-8-6-7-9-23(20)30-13-15-31(16-14-30)38(35,36)19-27-12-10-21(26(27,2)3)18-24(27)29-25(32)22(28-4)11-17-37(5,33)34/h6-9,21-22,24,28H,10-19H2,1-5H3,(H,29,32)/t21-,22+,24+,27-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Yerkes National Primate Research Center

Curated by ChEMBL


Assay Description
Binding affinity to human OT receptor


Bioorg Med Chem Lett 23: 902-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.10.116
BindingDB Entry DOI: 10.7270/Q29Z9690
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50380757
PNG
(CHEMBL2017868)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C/I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4-
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5.70n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50097388
PNG
(CHEMBL3586426)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccccc1-c1cccs1 |r|
Show InChI InChI=1/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-17-11-26(12-18(17)14-27)22(28)20-7-4-3-6-19(20)21-8-5-9-29-21/h3-10,17-18H,11-14H2,1-2H3/t17-,18+
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50097360
PNG
(CHEMBL3586440)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1c(C)cccc1-n1nccn1 |r|
Show InChI InChI=1/C22H25N7O/c1-14-5-4-6-19(29-23-7-8-24-29)20(14)21(30)27-10-17-12-28(13-18(17)11-27)22-25-15(2)9-16(3)26-22/h4-9,17-18H,10-13H2,1-3H3/t17-,18+
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50206172
PNG
(1-(benzo[d][1,3]dioxol-5-ylmethyl)-2,3,4,9-tetrahy...)
Show SMILES C(C1NCCc2c1[nH]c1ccccc21)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H18N2O2/c1-2-4-15-13(3-1)14-7-8-20-16(19(14)21-15)9-12-5-6-17-18(10-12)23-11-22-17/h1-6,10,16,20-21H,7-9,11H2
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9n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2649-55 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.093
BindingDB Entry DOI: 10.7270/Q2WQ03F0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Microtus ochrogaster)
BDBM50380759
PNG
(CHEMBL2017869)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OCCF)c1
Show InChI InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3
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9.40n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50097388
PNG
(CHEMBL3586426)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccccc1-c1cccs1 |r|
Show InChI InChI=1/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-17-11-26(12-18(17)14-27)22(28)20-7-4-3-6-19(20)21-8-5-9-29-21/h3-10,17-18H,11-14H2,1-2H3/t17-,18+
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9.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50092814
PNG
(CHEMBL3586436)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1c(F)cccc1-n1nccn1 |r|
Show InChI InChI=1/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50092814
PNG
(CHEMBL3586436)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1c(F)cccc1-n1nccn1 |r|
Show InChI InChI=1/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50092812
PNG
(CHEMBL3586433)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cccc(F)c1-n1nccn1 |r|
Show InChI InChI=1/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)17-4-3-5-18(22)19(17)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50092813
PNG
(CHEMBL3586434)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccc(F)cc1-n1nccn1 |r|
Show InChI InChI=1/C21H22FN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-4-3-17(22)8-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
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10n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50097380
PNG
(CHEMBL3586432)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1/C21H23N7O/c1-14-9-15(2)25-21(24-14)27-12-16-10-26(11-17(16)13-27)20(29)18-5-3-4-6-19(18)28-22-7-8-23-28/h3-9,16-17H,10-13H2,1-2H3/t16-,17+
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50097360
PNG
(CHEMBL3586440)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1c(C)cccc1-n1nccn1 |r|
Show InChI InChI=1/C22H25N7O/c1-14-5-4-6-19(29-23-7-8-24-29)20(14)21(30)27-10-17-12-28(13-18(17)11-27)22-25-15(2)9-16(3)26-22/h4-9,17-18H,10-13H2,1-3H3/t17-,18+
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50326719
PNG
((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...)
Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19|
Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1
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13n/an/an/an/an/an/an/an/a



Yerkes National Primate Research Center

Curated by ChEMBL


Assay Description
Binding affinity to human OT receptor


Bioorg Med Chem Lett 23: 902-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.10.116
BindingDB Entry DOI: 10.7270/Q29Z9690
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50092813
PNG
(CHEMBL3586434)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccc(F)cc1-n1nccn1 |r|
Show InChI InChI=1/C21H22FN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-4-3-17(22)8-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50092812
PNG
(CHEMBL3586433)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cccc(F)c1-n1nccn1 |r|
Show InChI InChI=1/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)17-4-3-5-18(22)19(17)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50440392
PNG
(CHEMBL2424668)
Show SMILES FCCOc1cc(OC2CCNCC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)CCc2ccccc12
Show InChI InChI=1S/C29H36FN3O4/c30-13-18-36-27-20-25(37-24-9-14-31-15-10-24)7-5-22(27)19-29(35)32-16-11-23(12-17-32)33-26-4-2-1-3-21(26)6-8-28(33)34/h1-5,7,20,23-24,31H,6,8-19H2
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15n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity to human OTR by competitive binding assay


Bioorg Med Chem Lett 23: 5415-20 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.045
BindingDB Entry DOI: 10.7270/Q20R9QVH
More data for this
Ligand-Target Pair
Inositol phosphorylceramide synthase


(Candida albicans)
BDBM50333120
PNG
(CHEMBL1631581 | Rustmicin)
Show SMILES CC[C@@H]1CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C\C(OC)=C\[C@@H](C)CC(=C)\C=C1/C |r,t:17,24|
Show InChI InChI=1S/C22H34O5/c1-7-18-11-20(24)17(5)21(25)22(26,13-23)12-19(27-6)10-15(3)8-14(2)9-16(18)4/h9-10,15,17-18,23,26H,2,7-8,11-13H2,1,3-6H3/b16-9+,19-10-/t15-,17-,18+,22-/m0/s1
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16n/an/an/an/an/an/an/an/a



Pharmacia Corp.

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins


Antimicrob Agents Chemother 53: 496-504 (2009)


Article DOI: 10.1128/AAC.00633-08
BindingDB Entry DOI: 10.7270/Q27H1JV5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Microtus ochrogaster)
BDBM50380757
PNG
(CHEMBL2017868)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C/I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4-
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16n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50380759
PNG
(CHEMBL2017869)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OCCF)c1
Show InChI InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3
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16n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50380759
PNG
(CHEMBL2017869)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OCCF)c1
Show InChI InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3
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16n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity to human OTR by competitive binding assay


Bioorg Med Chem Lett 23: 5415-20 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.045
BindingDB Entry DOI: 10.7270/Q20R9QVH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50380759
PNG
(CHEMBL2017869)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OCCF)c1
Show InChI InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3
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16n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL




Bioorg Med Chem 25: 305-315 (2017)


BindingDB Entry DOI: 10.7270/Q24T6MNC
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50233853
PNG
(CHEMBL3392901)
Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C |TLB:23:22:34:18.19|
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17n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL




Bioorg Med Chem 25: 305-315 (2017)


BindingDB Entry DOI: 10.7270/Q24T6MNC
More data for this
Ligand-Target Pair
Oxytocin receptor


(Microtus ochrogaster)
BDBM50380760
PNG
(CHEMBL2017979)
Show SMILES COc1cc(OC2CCN(CC2)S(C)(=O)=O)ccc1CC(=O)N1CCC(CC1)N1C(=O)CCc2ccccc12
Show InChI InChI=1S/C29H37N3O6S/c1-37-27-20-25(38-24-13-17-31(18-14-24)39(2,35)36)9-7-22(27)19-29(34)30-15-11-23(12-16-30)32-26-6-4-3-5-21(26)8-10-28(32)33/h3-7,9,20,23-24H,8,10-19H2,1-2H3
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18n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 2


(Mus musculus)
BDBM50403726
PNG
(CHEMBL2112936)
Show SMILES N[C@H]1CCCC[C@@H]1NC(=O)c1c2N[C@@H]3CCCC[C@H]3Nc2c2C(=O)c3ccccc3-c3ncnc1c23
Show InChI InChI=1S/C28H30N6O2/c29-16-9-3-4-10-17(16)34-28(36)22-24-20-21(25-26(22)33-19-12-6-5-11-18(19)32-25)27(35)15-8-2-1-7-14(15)23(20)30-13-31-24/h1-2,7-8,13,16-19,32-33H,3-6,9-12,29H2,(H,34,36)/t16-,17-,18+,19+/m0/s1
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20n/an/an/an/an/an/an/an/a



A Subsidiary of Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta


Bioorg Med Chem Lett 9: 765-70 (1999)


BindingDB Entry DOI: 10.7270/Q2TD9WJJ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50206189
PNG
(1-(2-(propylthio)benzyl)-2,3,4,9-tetrahydro-1H-pyr...)
Show SMILES CCCSc1ccccc1CC1NCCc2c1[nH]c1ccccc21 |w:11.11|
Show InChI InChI=1S/C21H24N2S/c1-2-13-24-20-10-6-3-7-15(20)14-19-21-17(11-12-22-19)16-8-4-5-9-18(16)23-21/h3-10,19,22-23H,2,11-14H2,1H3
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20n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2649-55 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.093
BindingDB Entry DOI: 10.7270/Q2WQ03F0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50092810
PNG
(CHEMBL3586412)
Show SMILES COc1cccc(OC)c1C(=O)N1CCCN(CC1)c1nc2ccc(Cl)cc2s1
Show InChI InChI=1S/C21H22ClN3O3S/c1-27-16-5-3-6-17(28-2)19(16)20(26)24-9-4-10-25(12-11-24)21-23-15-8-7-14(22)13-18(15)29-21/h3,5-8,13H,4,9-12H2,1-2H3
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-((3H)-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2 rec...


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50206163
PNG
(1-(3-Methoxy-benzyl)-2,3,4,9-tetrahydro-1H-beta-ca...)
Show SMILES COc1cccc(CC2NCCc3c2[nH]c2ccccc32)c1
Show InChI InChI=1S/C19H20N2O/c1-22-14-6-4-5-13(11-14)12-18-19-16(9-10-20-18)15-7-2-3-8-17(15)21-19/h2-8,11,18,20-21H,9-10,12H2,1H3
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26n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2649-55 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.093
BindingDB Entry DOI: 10.7270/Q2WQ03F0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50097384
PNG
(CHEMBL3586430)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1c(OCC)ccc2ccccc12 |r|
Show InChI InChI=1/C25H28N4O2/c1-4-31-22-10-9-18-7-5-6-8-21(18)23(22)24(30)28-12-19-14-29(15-20(19)13-28)25-26-16(2)11-17(3)27-25/h5-11,19-20H,4,12-15H2,1-3H3/t19-,20+
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50380760
PNG
(CHEMBL2017979)
Show SMILES COc1cc(OC2CCN(CC2)S(C)(=O)=O)ccc1CC(=O)N1CCC(CC1)N1C(=O)CCc2ccccc12
Show InChI InChI=1S/C29H37N3O6S/c1-37-27-20-25(38-24-13-17-31(18-14-24)39(2,35)36)9-7-22(27)19-29(34)30-15-11-23(12-16-30)32-26-6-4-3-5-21(26)8-10-28(32)33/h3-7,9,20,23-24H,8,10-19H2,1-2H3
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28n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50097379
PNG
(CHEMBL3586437)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccccc1-c1ncn[nH]1 |r|
Show InChI InChI=1/C21H23N7O/c1-13-7-14(2)25-21(24-13)28-10-15-8-27(9-16(15)11-28)20(29)18-6-4-3-5-17(18)19-22-12-23-26-19/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23,26)/t15-,16+
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50097376
PNG
(CHEMBL3586435)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cc(F)ccc1-n1nccn1 |r|
Show InChI InChI=1/C21H22FN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-8-17(22)3-4-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50206164
PNG
(1-(2-(methylthio)benzyl)-2,3,4,9-tetrahydro-1H-pyr...)
Show SMILES CSc1ccccc1CC1NCCc2c1[nH]c1ccccc21 |w:9.9|
Show InChI InChI=1S/C19H20N2S/c1-22-18-9-5-2-6-13(18)12-17-19-15(10-11-20-17)14-7-3-4-8-16(14)21-19/h2-9,17,20-21H,10-12H2,1H3
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35n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2649-55 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.093
BindingDB Entry DOI: 10.7270/Q2WQ03F0
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50206169
PNG
(1-(benzo[d][1,3]dioxol-5-ylmethyl)-6-methoxy-2,3,4...)
Show SMILES COc1ccc2[nH]c3C(Cc4ccc5OCOc5c4)NCCc3c2c1 |w:8.8|
Show InChI InChI=1S/C20H20N2O3/c1-23-13-3-4-16-15(10-13)14-6-7-21-17(20(14)22-16)8-12-2-5-18-19(9-12)25-11-24-18/h2-5,9-10,17,21-22H,6-8,11H2,1H3
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36n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2649-55 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.093
BindingDB Entry DOI: 10.7270/Q2WQ03F0
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50097392
PNG
(CHEMBL3586441)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cc(OC)ccc1-n1nccn1 |r|
Show InChI InChI=1/C22H25N7O2/c1-14-8-15(2)26-22(25-14)28-12-16-10-27(11-17(16)13-28)21(30)19-9-18(31-3)4-5-20(19)29-23-6-7-24-29/h4-9,16-17H,10-13H2,1-3H3/t16-,17+
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38n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor 2


(Rattus norvegicus (Rat))
BDBM50097379
PNG
(CHEMBL3586437)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1ccccc1-c1ncn[nH]1 |r|
Show InChI InChI=1/C21H23N7O/c1-13-7-14(2)25-21(24-13)28-10-15-8-27(9-16(15)11-28)20(29)18-6-4-3-5-17(18)19-22-12-23-26-19/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23,26)/t15-,16+
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50097381
PNG
(CHEMBL3586431)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(OC)cc(OC)n1)C(=O)c1ccccc1-c1cccs1 |r|
Show InChI InChI=1/C23H24N4O3S/c1-29-20-10-21(30-2)25-23(24-20)27-13-15-11-26(12-16(15)14-27)22(28)18-7-4-3-6-17(18)19-8-5-9-31-19/h3-10,15-16H,11-14H2,1-2H3/t15-,16+
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41n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50206175
PNG
(1-(3-methoxybenzyl)-6-methoxy-2,3,4,9-tetrahydro-1...)
Show SMILES COc1cccc(CC2NCCc3c2[nH]c2ccc(OC)cc32)c1 |w:8.7|
Show InChI InChI=1S/C20H22N2O2/c1-23-14-5-3-4-13(10-14)11-19-20-16(8-9-21-19)17-12-15(24-2)6-7-18(17)22-20/h3-7,10,12,19,21-22H,8-9,11H2,1-2H3
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45n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2649-55 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.093
BindingDB Entry DOI: 10.7270/Q2WQ03F0
More data for this
Ligand-Target Pair
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