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Compile Data Set for Download or QSAR

Found 424 hits with Last Name = 'biselli' 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
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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 0.140n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50236697
PNG
(5-L-isoleucineangiotensin II | 5-isoleucine-angiot...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:4.4,47.47,60.63,35.36,20.21,wD:2.2,24.32,8.17,64.66,(24.13,1.24,;24.1,-.31,;25.42,-1.09,;26.77,-.35,;25.4,-2.63,;24.05,-3.38,;22.73,-2.59,;22.75,-1.05,;21.38,-3.34,;21.36,-4.88,;22.68,-5.66,;24.01,-4.93,;25.33,-5.71,;25.32,-7.24,;26.64,-8.05,;23.97,-8.01,;22.65,-7.22,;20.06,-2.55,;18.71,-3.29,;18.68,-4.83,;17.38,-2.5,;16.04,-3.25,;14.72,-2.46,;14.74,-.92,;13.37,-3.2,;13.34,-4.74,;14.66,-5.53,;14.64,-7.08,;15.96,-7.87,;15.93,-9.4,;14.59,-10.16,;17.25,-10.21,;12.05,-2.42,;10.69,-3.15,;10.67,-4.69,;9.37,-2.36,;8.03,-3.1,;9.4,-.82,;10.75,-.07,;12.07,-.88,;10.78,1.47,;17.41,-.96,;18.76,-.21,;16.1,-.17,;26.72,-3.43,;26.69,-4.97,;28.07,-2.68,;29.38,-3.48,;30.73,-2.73,;30.75,-1.19,;29.53,-.27,;30.03,1.18,;31.57,1.17,;32.02,-.31,;29.35,-5.02,;28.01,-5.76,;30.54,-5.79,;31.99,-5.25,;32.95,-6.46,;32.1,-7.74,;30.62,-7.33,;29.33,-8.36,;27.89,-7.82,;29.58,-9.88,;28.39,-10.86,;26.95,-10.32,;25.76,-11.3,;26.02,-12.81,;24.84,-13.79,;23.4,-13.26,;23.14,-11.74,;24.32,-10.75,;28.64,-12.38,;27.45,-13.36,;30.08,-12.92,)|
Show InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Angiotensin 2 from human placental AT1 receptor expressed in African green monkey COS7 cell membranes after 90 mins by gamma cou...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50236697
PNG
(5-L-isoleucineangiotensin II | 5-isoleucine-angiot...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:4.4,47.47,60.63,35.36,20.21,wD:2.2,24.32,8.17,64.66,(24.13,1.24,;24.1,-.31,;25.42,-1.09,;26.77,-.35,;25.4,-2.63,;24.05,-3.38,;22.73,-2.59,;22.75,-1.05,;21.38,-3.34,;21.36,-4.88,;22.68,-5.66,;24.01,-4.93,;25.33,-5.71,;25.32,-7.24,;26.64,-8.05,;23.97,-8.01,;22.65,-7.22,;20.06,-2.55,;18.71,-3.29,;18.68,-4.83,;17.38,-2.5,;16.04,-3.25,;14.72,-2.46,;14.74,-.92,;13.37,-3.2,;13.34,-4.74,;14.66,-5.53,;14.64,-7.08,;15.96,-7.87,;15.93,-9.4,;14.59,-10.16,;17.25,-10.21,;12.05,-2.42,;10.69,-3.15,;10.67,-4.69,;9.37,-2.36,;8.03,-3.1,;9.4,-.82,;10.75,-.07,;12.07,-.88,;10.78,1.47,;17.41,-.96,;18.76,-.21,;16.1,-.17,;26.72,-3.43,;26.69,-4.97,;28.07,-2.68,;29.38,-3.48,;30.73,-2.73,;30.75,-1.19,;29.53,-.27,;30.03,1.18,;31.57,1.17,;32.02,-.31,;29.35,-5.02,;28.01,-5.76,;30.54,-5.79,;31.99,-5.25,;32.95,-6.46,;32.1,-7.74,;30.62,-7.33,;29.33,-8.36,;27.89,-7.82,;29.58,-9.88,;28.39,-10.86,;26.95,-10.32,;25.76,-11.3,;26.02,-12.81,;24.84,-13.79,;23.4,-13.26,;23.14,-11.74,;24.32,-10.75,;28.64,-12.38,;27.45,-13.36,;30.08,-12.92,)|
Show InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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PubMed
 0.240n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159160
PNG
(CHEMBL3786779)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCOCCOCCN)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C45H78N14O11.4C2HF3O2/c1-5-28(4)36(40(64)56-34(42(66)67)25-27(2)3)57-38(62)33(26-29-12-14-30(60)15-13-29)55-39(63)35-11-8-20-59(35)41(65)32(10-7-17-51-43(48)49)54-37(61)31(47)9-6-18-52-44(50)58-45(68)53-19-22-70-24-23-69-21-16-46;4*3-2(4,5)1(6)7/h12-15,27-28,31-36,60H,5-11,16-26,46-47H2,1-4H3,(H,54,61)(H,55,63)(H,56,64)(H,57,62)(H,66,67)(H4,48,49,51)(H4,50,52,53,58,68);4*(H,6,7)/t28-,31-,32-,33-,34-,35-,36-;;;;/m0..../s1
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 0.260n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 0.263n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta sci...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159205
PNG
(CHEMBL3785233)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN\C(N)=N/C(=O)NCCOCCOCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C45H78N14O11.4C2HF3O2/c1-5-28(4)36(40(64)56-34(42(66)67)25-27(2)3)57-38(62)33(26-29-12-14-30(60)15-13-29)55-39(63)35-11-8-20-59(35)41(65)32(54-37(61)31(47)9-6-17-51-43(48)49)10-7-18-52-44(50)58-45(68)53-19-22-70-24-23-69-21-16-46;4*3-2(4,5)1(6)7/h12-15,27-28,31-36,60H,5-11,16-26,46-47H2,1-4H3,(H,54,61)(H,55,63)(H,56,64)(H,57,62)(H,66,67)(H4,48,49,51)(H4,50,52,53,58,68);4*(H,6,7)/t28-,31-,32-,33-,34-,35-,36-;;;;/m0..../s1
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 0.360n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159164
PNG
(CHEMBL3787200)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCOCCOCCNC(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C48H82N14O12.3C2HF3O2/c1-6-30(5)39(43(68)59-36(45(70)71)27-29(3)4)60-41(66)35(28-31-14-16-32(63)17-15-31)58-42(67)37-13-10-22-62(37)44(69)34(12-9-18-54-46(50)51)57-40(65)33(49)11-8-19-55-47(52)61-48(72)56-21-24-74-26-25-73-23-20-53-38(64)7-2;3*3-2(4,5)1(6)7/h14-17,29-30,33-37,39,63H,6-13,18-28,49H2,1-5H3,(H,53,64)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,70,71)(H4,50,51,54)(H4,52,55,56,61,72);3*(H,6,7)/t30-,33-,34-,35-,36-,37-,39-;;;/m0.../s1
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 0.410n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159156
PNG
(CHEMBL3786291)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCCCNC(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C46H78N14O10.3C2HF3O2/c1-6-28(5)37(41(66)57-34(43(68)69)25-27(3)4)58-39(64)33(26-29-16-18-30(61)19-17-29)56-40(65)35-15-12-24-60(35)42(67)32(14-11-22-52-44(48)49)55-38(63)31(47)13-10-23-53-45(50)59-46(70)54-21-9-8-20-51-36(62)7-2;3*3-2(4,5)1(6)7/h16-19,27-28,31-35,37,61H,6-15,20-26,47H2,1-5H3,(H,51,62)(H,55,63)(H,56,65)(H,57,66)(H,58,64)(H,68,69)(H4,48,49,52)(H4,50,53,54,59,70);3*(H,6,7)/t28-,31-,32-,33-,34-,35-,37-;;;/m0.../s1
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 0.470n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159155
PNG
(CHEMBL3786852)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C43H74N14O9.4C2HF3O2/c1-5-26(4)34(38(62)54-32(40(64)65)23-25(2)3)55-36(60)31(24-27-14-16-28(58)17-15-27)53-37(61)33-13-10-22-57(33)39(63)30(12-9-20-49-41(46)47)52-35(59)29(45)11-8-21-50-42(48)56-43(66)51-19-7-6-18-44;4*3-2(4,5)1(6)7/h14-17,25-26,29-34,58H,5-13,18-24,44-45H2,1-4H3,(H,52,59)(H,53,61)(H,54,62)(H,55,60)(H,64,65)(H4,46,47,49)(H4,48,50,51,56,66);4*(H,6,7)/t26-,29-,30-,31-,32-,33-,34-;;;;/m0..../s1
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 0.470n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))		BDBM50159232
PNG
(CHEMBL3786263)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)N)C(C)C)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C185H286N52O55S2/c1-20-92(10)144(174(284)226-124(84-137(190)247)163(273)214-115(64-75-294-19)158(268)220-120(78-90(6)7)166(276)231-145(98(16)238)175(285)218-116(33-24-68-202-185(197)198)177(287)235-71-27-36-131(235)169(279)215-110(32-23-67-201-184(195)196)154(264)228-128(181(291)292)82-103-45-53-107(243)54-46-103)230-167(277)122(80-101-41-49-105(241)50-42-101)223-153(263)109(31-22-66-200-183(193)194)210-152(262)108(30-21-65-199-182(191)192)211-161(271)118(76-88(2)3)221-165(275)126(86-142(255)256)219-149(259)95(13)204-147(257)94(12)206-159(269)121(79-100-39-47-104(240)48-40-100)222-157(267)111(55-59-134(187)244)209-148(258)96(14)205-151(261)114(63-74-293-18)213-155(265)112(56-60-135(188)245)212-156(266)113(57-61-139(249)250)216-170(280)132-37-29-73-237(132)180(290)146(99(17)239)232-150(260)97(15)207-160(270)123(83-136(189)246)224-164(274)125(85-141(253)254)208-138(248)87-203-168(278)129-34-25-70-234(129)179(289)127(81-102-43-51-106(242)52-44-102)227-173(283)143(91(8)9)229-172(282)133-38-28-72-236(133)178(288)117(58-62-140(251)252)217-162(272)119(77-89(4)5)225-171(281)130-35-26-69-233(130)176(286)93(11)186/h39-54,88-99,108-133,143-146,238-243H,20-38,55-87,186H2,1-19H3,(H2,187,244)(H2,188,245)(H2,189,246)(H2,190,247)(H,203,278)(H,204,257)(H,205,261)(H,206,269)(H,207,270)(H,208,248)(H,209,258)(H,210,262)(H,211,271)(H,212,266)(H,213,265)(H,214,273)(H,215,279)(H,216,280)(H,217,272)(H,218,285)(H,219,259)(H,220,268)(H,221,275)(H,222,267)(H,223,263)(H,224,274)(H,225,281)(H,226,284)(H,227,283)(H,228,264)(H,229,282)(H,230,277)(H,231,276)(H,232,260)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,291,292)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t92-,93-,94-,95-,96-,97-,98+,99-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-,146-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of S0586[K4]hpp from human NPY4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ by flow cytometric analysis

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))		BDBM50159227
PNG
(CHEMBL3786309)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C65H91N17O16/c1-34(2)28-47(79-62(96)50(33-83)81-61(95)49(31-39-32-72-43-15-9-8-14-41(39)43)80-60(94)48(30-38-18-20-40(84)21-19-38)78-56(90)42(66)22-25-53(86)87)59(93)73-35(3)55(89)74-36(4)64(98)82-27-11-17-51(82)63(97)76-45(23-24-52(67)85)58(92)75-44(16-10-26-71-65(69)70)57(91)77-46(54(68)88)29-37-12-6-5-7-13-37/h5-9,12-15,18-21,32,34-36,42,44-51,72,83-84H,10-11,16-17,22-31,33,66H2,1-4H3,(H2,67,85)(H2,68,88)(H,73,93)(H,74,89)(H,75,92)(H,76,97)(H,77,91)(H,78,90)(H,79,96)(H,80,94)(H,81,95)(H,86,87)(H4,69,70,71)/t35-,36-,42-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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 0.530n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]EYE from human NPFF2 receptor expressed in CHO cell membranes after 1 hr by liquid scintillation spectrophotometric counting

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159212
PNG
(CHEMBL3786771)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN\C(N)=N/C(=O)NCCOCCOCCNC(=O)CC)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C48H82N14O12.3C2HF3O2/c1-6-30(5)39(43(68)59-36(45(70)71)27-29(3)4)60-41(66)35(28-31-14-16-32(63)17-15-31)58-42(67)37-13-10-22-62(37)44(69)34(57-40(65)33(49)11-8-18-54-46(50)51)12-9-19-55-47(52)61-48(72)56-21-24-74-26-25-73-23-20-53-38(64)7-2;3*3-2(4,5)1(6)7/h14-17,29-30,33-37,39,63H,6-13,18-28,49H2,1-5H3,(H,53,64)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,70,71)(H4,50,51,54)(H4,52,55,56,61,72);3*(H,6,7)/t30-,33-,34-,35-,36-,37-,39-;;;/m0.../s1
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 0.590n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159156
PNG
(CHEMBL3786291)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCCCNC(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C46H78N14O10.3C2HF3O2/c1-6-28(5)37(41(66)57-34(43(68)69)25-27(3)4)58-39(64)33(26-29-16-18-30(61)19-17-29)56-40(65)35-15-12-24-60(35)42(67)32(14-11-22-52-44(48)49)55-38(63)31(47)13-10-23-53-45(50)59-46(70)54-21-9-8-20-51-36(62)7-2;3*3-2(4,5)1(6)7/h16-19,27-28,31-35,37,61H,6-15,20-26,47H2,1-5H3,(H,51,62)(H,55,63)(H,56,65)(H,57,66)(H,58,64)(H,68,69)(H4,48,49,52)(H4,50,53,54,59,70);3*(H,6,7)/t28-,31-,32-,33-,34-,35-,37-;;;/m0.../s1
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 0.630n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from human NTSR1 transfec...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM50568780
PNG
((r)-pramipexole | Dexpramipexole)
Show SMILES [H][C@]1(CCc2nc(N)sc2C1)NCCC |r|
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 0.661n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scin...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159155
PNG
(CHEMBL3786852)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C43H74N14O9.4C2HF3O2/c1-5-26(4)34(38(62)54-32(40(64)65)23-25(2)3)55-36(60)31(24-27-14-16-28(58)17-15-27)53-37(61)33-13-10-22-57(33)39(63)30(12-9-20-49-41(46)47)52-35(59)29(45)11-8-21-50-42(48)56-43(66)51-19-7-6-18-44;4*3-2(4,5)1(6)7/h14-17,25-26,29-34,58H,5-13,18-24,44-45H2,1-4H3,(H,52,59)(H,53,61)(H,54,62)(H,55,60)(H,64,65)(H4,46,47,49)(H4,48,50,51,56,66);4*(H,6,7)/t26-,29-,30-,31-,32-,33-,34-;;;;/m0..../s1
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 0.690n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from human NTSR1 transfec...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50159153
PNG
(CHEMBL3787243)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCCCNC(=O)CC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C58H85N15O14.3C2HF3O2/c1-6-34(5)48(54(83)68-42(29-37-31-61-32-65-37)55(84)73-26-14-18-44(73)52(81)69-43(56(85)86)28-35-15-9-8-10-16-35)71-51(80)41(27-36-19-21-38(74)22-20-36)67-53(82)47(33(3)4)70-50(79)40(66-49(78)39(59)30-46(76)77)17-13-25-63-57(60)72-58(87)64-24-12-11-23-62-45(75)7-2;3*3-2(4,5)1(6)7/h8-10,15-16,19-22,31-34,39-44,47-48,74H,6-7,11-14,17-18,23-30,59H2,1-5H3,(H,61,65)(H,62,75)(H,66,78)(H,67,82)(H,68,83)(H,69,81)(H,70,79)(H,71,80)(H,76,77)(H,85,86)(H4,60,63,64,72,87);3*(H,6,7)/t34-,39-,40-,41-,42-,43-,44-,47-,48-;;;/m0.../s1
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 0.710n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 2


(Homo sapiens (Human))		BDBM50159155
PNG
(CHEMBL3786852)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C43H74N14O9.4C2HF3O2/c1-5-26(4)34(38(62)54-32(40(64)65)23-25(2)3)55-36(60)31(24-27-14-16-28(58)17-15-27)53-37(61)33-13-10-22-57(33)39(63)30(12-9-20-49-41(46)47)52-35(59)29(45)11-8-21-50-42(48)56-43(66)51-19-7-6-18-44;4*3-2(4,5)1(6)7/h14-17,25-26,29-34,58H,5-13,18-24,44-45H2,1-4H3,(H,52,59)(H,53,61)(H,54,62)(H,55,60)(H,64,65)(H4,46,47,49)(H4,48,50,51,56,66);4*(H,6,7)/t26-,29-,30-,31-,32-,33-,34-;;;;/m0..../s1
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 0.740n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NT(8 to 13 residues) from human NTSR2 expressed in HEK293 cell membranes

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scin...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES [H]C12CC3([H])CC([H])(C1)C(NC(=O)c1cc(-c4c(OC)cccc4OC)n(n1)-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)(C(O)=O)C([H])(C2)C3 |TLB:8:6:53:1.52.2,8:1:6.9.5:53,10:9:3.5.53:1.8.52,THB:47:9:3.5.53:1.8.52,47:9:53:1.52.2,2:1:9:3.5.53,10:9:53:1.52.2,(4.26,2.59,;4.59,4.1,;3.08,4.03,;4.37,4.77,;5.38,3.61,;5.66,4.3,;6.94,4.77,;8.42,4.31,;5.99,3.36,;6.94,6.26,;8.48,6.12,;9.13,4.73,;8.25,3.46,;10.66,4.59,;11.67,5.75,;13.09,5.15,;14.41,5.94,;15.76,5.2,;16.31,3.76,;17.83,3.52,;17.08,5.99,;17.05,7.53,;15.7,8.28,;14.38,7.48,;13.04,8.23,;13.01,9.77,;12.96,3.62,;11.46,3.27,;13.7,2.27,;15.24,2.24,;15.99,.9,;15.2,-.42,;13.66,-.4,;12.91,.95,;11.37,.98,;10.58,-.34,;10.62,2.32,;15.94,-1.77,;17.48,-1.8,;15.15,-3.09,;13.61,-3.06,;15.9,-4.44,;15.1,-5.76,;15.85,-7.1,;15.06,-8.42,;15.8,-9.77,;13.52,-8.4,;7.34,7.74,;6.25,8.83,;8.6,8.63,;5.66,7,;5.66,8.54,;4.59,5.71,;4.37,6.26,)|
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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 1.10n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))		BDBM50037557
PNG
(2-{[1-(2-{2-[2-(2-Amino-3-phenyl-propionylamino)-4...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H76N14O10/c1-32(2)28-41(66-47(72)36(55)29-33-14-6-3-7-15-33)50(75)67-42(31-35-18-10-5-11-19-35)51(76)64-39(23-25-45(57)70)53(78)68-27-13-21-43(68)52(77)63-38(22-24-44(56)69)49(74)62-37(20-12-26-61-54(59)60)48(73)65-40(46(58)71)30-34-16-8-4-9-17-34/h3-11,14-19,32,36-43H,12-13,20-31,55H2,1-2H3,(H2,56,69)(H2,57,70)(H2,58,71)(H,62,74)(H,63,77)(H,64,76)(H,65,73)(H,66,72)(H,67,75)(H4,59,60,61)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]EYE from human NPFF2 receptor expressed in CHO cell membranes after 1 hr by liquid scintillation spectrophotometric counting

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 2


(Homo sapiens (Human))		BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NT(8 to 13 residues) from human NTSR2 expressed in HEK293 cell membranes

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))		BDBM50159230
PNG
(CHEMBL3785569)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN\C(N)=N\C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C85H132N26O17.5C2HF3O2/c1-49(2)43-65(77(124)103-59(15-11-39-96-81(89)90)73(120)107-63(71(87)118)45-51-21-29-55(112)30-22-51)109-75(122)61(17-13-41-98-83(93)94)105-79(126)67(47-53-25-33-57(114)34-26-53)101-69(116)19-7-5-6-8-20-70(117)102-68(48-54-27-35-58(115)36-28-54)80(127)106-62(18-14-42-99-84(95)111-85(128)100-38-10-9-37-86)76(123)110-66(44-50(3)4)78(125)104-60(16-12-40-97-82(91)92)74(121)108-64(72(88)119)46-52-23-31-56(113)32-24-52;5*3-2(4,5)1(6)7/h21-36,49-50,59-68,112-115H,5-20,37-48,86H2,1-4H3,(H2,87,118)(H2,88,119)(H,101,116)(H,102,117)(H,103,124)(H,104,125)(H,105,126)(H,106,127)(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)(H4,95,99,100,111,128);5*(H,6,7)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-;;;;;/m0...../s1
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 1.5n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of S0586[K4]hpp from human NPY4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ by flow cytometric analysis

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159212
PNG
(CHEMBL3786771)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN\C(N)=N/C(=O)NCCOCCOCCNC(=O)CC)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C48H82N14O12.3C2HF3O2/c1-6-30(5)39(43(68)59-36(45(70)71)27-29(3)4)60-41(66)35(28-31-14-16-32(63)17-15-31)58-42(67)37-13-10-22-62(37)44(69)34(57-40(65)33(49)11-8-18-54-46(50)51)12-9-19-55-47(52)61-48(72)56-21-24-74-26-25-73-23-20-53-38(64)7-2;3*3-2(4,5)1(6)7/h14-17,29-30,33-37,39,63H,6-13,18-28,49H2,1-5H3,(H,53,64)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,70,71)(H4,50,51,54)(H4,52,55,56,61,72);3*(H,6,7)/t30-,33-,34-,35-,36-,37-,39-;;;/m0.../s1
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 1.70n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from human NTSR1 transfec...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159183
PNG
(CHEMBL3787095)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCCCNC(=O)CCCCC[n+]1cc(ccc1\C=C\c1cc2ccc(cc2oc1=O)N(CC)CC)S([O-])(=O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C69H102N16O15S.3C2HF3O2/c1-7-44(6)59(63(91)80-55(65(93)94)38-43(4)5)81-61(89)54(39-45-22-29-50(86)30-23-45)79-62(90)56-20-17-37-85(56)64(92)53(19-16-34-75-67(71)72)78-60(88)52(70)18-15-35-76-68(73)82-69(96)77-33-13-12-32-74-58(87)21-11-10-14-36-84-42-51(101(97,98)99)31-28-48(84)26-25-47-40-46-24-27-49(83(8-2)9-3)41-57(46)100-66(47)95;3*3-2(4,5)1(6)7/h22-31,40-44,52-56,59H,7-21,32-39,70H2,1-6H3,(H15-,71,72,73,74,75,76,77,78,79,80,81,82,86,87,88,89,90,91,93,94,96,97,98,99);3*(H,6,7)/t44-,52-,53-,54-,55-,56-,59-;;;/m0.../s1
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 1.70n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50568741
PNG
(CHEMBL4875600)
Show SMILES CC(NC(=O)\N=C(/N)NCCCc1sc(N)nc1C)c1cccc(F)c1
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 2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50159151
PNG
(CHEMBL3786145)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCCCN)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C55H81N15O13.4C2HF3O2/c1-5-32(4)45(51(79)65-40(27-35-29-59-30-62-35)52(80)70-24-12-16-42(70)49(77)66-41(53(81)82)26-33-13-7-6-8-14-33)68-48(76)39(25-34-17-19-36(71)20-18-34)64-50(78)44(31(2)3)67-47(75)38(63-46(74)37(57)28-43(72)73)15-11-23-60-54(58)69-55(83)61-22-10-9-21-56;4*3-2(4,5)1(6)7/h6-8,13-14,17-20,29-32,37-42,44-45,71H,5,9-12,15-16,21-28,56-57H2,1-4H3,(H,59,62)(H,63,74)(H,64,78)(H,65,79)(H,66,77)(H,67,75)(H,68,76)(H,72,73)(H,81,82)(H4,58,60,61,69,83);4*(H,6,7)/t32-,37-,38-,39-,40-,41-,42-,44-,45-;;;;/m0..../s1
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 2.10n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 2


(Homo sapiens (Human))		BDBM50159156
PNG
(CHEMBL3786291)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCN\C(N)=N\C(=O)NCCCCNC(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C46H78N14O10.3C2HF3O2/c1-6-28(5)37(41(66)57-34(43(68)69)25-27(3)4)58-39(64)33(26-29-16-18-30(61)19-17-29)56-40(65)35-15-12-24-60(35)42(67)32(14-11-22-52-44(48)49)55-38(63)31(47)13-10-23-53-45(50)59-46(70)54-21-9-8-20-51-36(62)7-2;3*3-2(4,5)1(6)7/h16-19,27-28,31-35,37,61H,6-15,20-26,47H2,1-5H3,(H,51,62)(H,55,63)(H,56,65)(H,57,66)(H,58,64)(H,68,69)(H4,48,49,52)(H4,50,53,54,59,70);3*(H,6,7)/t28-,31-,32-,33-,34-,35-,37-;;;/m0.../s1
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 2.5n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NT(8 to 13 residues) from human NTSR2 expressed in HEK293 cell membranes

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50159152
PNG
(CHEMBL3786986)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCOCCOCCN)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C57H85N15O15.4C2HF3O2/c1-5-34(4)47(53(81)67-42(29-37-31-61-32-64-37)54(82)72-22-10-14-44(72)51(79)68-43(55(83)84)28-35-11-7-6-8-12-35)70-50(78)41(27-36-15-17-38(73)18-16-36)66-52(80)46(33(2)3)69-49(77)40(65-48(76)39(59)30-45(74)75)13-9-20-62-56(60)71-57(85)63-21-24-87-26-25-86-23-19-58;4*3-2(4,5)1(6)7/h6-8,11-12,15-18,31-34,39-44,46-47,73H,5,9-10,13-14,19-30,58-59H2,1-4H3,(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,79)(H,69,77)(H,70,78)(H,74,75)(H,83,84)(H4,60,62,63,71,85);4*(H,6,7)/t34-,39-,40-,41-,42-,43-,44-,46-,47-;;;;/m0..../s1
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 2.80n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50159154
PNG
(CHEMBL3787379)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCOCCOCCNC(=O)CC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C60H89N15O16.3C2HF3O2/c1-6-36(5)50(56(85)70-44(31-39-33-63-34-67-39)57(86)75-24-12-16-46(75)54(83)71-45(58(87)88)30-37-13-9-8-10-14-37)73-53(82)43(29-38-17-19-40(76)20-18-38)69-55(84)49(35(3)4)72-52(81)42(68-51(80)41(61)32-48(78)79)15-11-21-65-59(62)74-60(89)66-23-26-91-28-27-90-25-22-64-47(77)7-2;3*3-2(4,5)1(6)7/h8-10,13-14,17-20,33-36,41-46,49-50,76H,6-7,11-12,15-16,21-32,61H2,1-5H3,(H,63,67)(H,64,77)(H,68,80)(H,69,84)(H,70,85)(H,71,83)(H,72,81)(H,73,82)(H,78,79)(H,87,88)(H4,62,65,66,74,89);3*(H,6,7)/t36-,41-,42-,43-,44-,45-,46-,49-,50-;;;/m0.../s1
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 3.10n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50240609
PNG
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)
Show SMILES CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
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 3.5n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))		BDBM50159231
PNG
(CHEMBL3787528)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCC(=O)NCCCCNC(=O)\N=C(/N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C88H136N26O18.4C2HF3O2/c1-6-71(119)98-39-11-12-40-103-88(132)114-87(97)102-44-16-20-64(79(127)113-68(46-52(4)5)81(129)107-62(18-14-42-100-85(93)94)77(125)111-66(75(90)123)48-54-25-33-58(116)34-26-54)109-83(131)70(50-56-29-37-60(118)38-30-56)105-73(121)22-10-8-7-9-21-72(120)104-69(49-55-27-35-59(117)36-28-55)82(130)108-63(19-15-43-101-86(95)96)78(126)112-67(45-51(2)3)80(128)106-61(17-13-41-99-84(91)92)76(124)110-65(74(89)122)47-53-23-31-57(115)32-24-53;4*3-2(4,5)1(6)7/h23-38,51-52,61-70,115-118H,6-22,39-50H2,1-5H3,(H2,89,122)(H2,90,123)(H,98,119)(H,104,120)(H,105,121)(H,106,128)(H,107,129)(H,108,130)(H,109,131)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H4,97,102,103,114,132);4*(H,6,7)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-;;;;/m0..../s1
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 3.60n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of S0586[K4]hpp from human NPY4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ by flow cytometric analysis

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159186
PNG
(CHEMBL3786135)
Show SMILES [Br-].OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCN\C(N)=N\C(=O)NCCCCNC(=O)CCCCCN1\C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc12)C(=O)NC(CC(C)C)C(O)=O |c:95|
Show InChI InChI=1S/C75H110N16O10.4C2HF3O2.BrH/c1-10-49(4)64(68(97)86-57(70(99)100)46-48(2)3)87-66(95)56(47-50-36-38-51(92)39-37-50)85-67(96)60-32-25-45-91(60)69(98)55(29-24-42-81-71(77)78)84-65(94)54(76)28-23-43-82-72(79)88-73(101)83-41-21-20-40-80-63(93)35-15-12-22-44-90-59-31-19-17-27-53(59)75(7,8)62(90)34-14-11-13-33-61-74(5,6)52-26-16-18-30-58(52)89(61)9;4*3-2(4,5)1(6)7;/h11,13-14,16-19,26-27,30-31,33-34,36-39,48-49,54-57,60,64H,10,12,15,20-25,28-29,32,35,40-47,76H2,1-9H3,(H14-,77,78,79,80,81,82,83,84,85,86,87,88,92,93,94,95,96,97,99,100,101);4*(H,6,7);1H/t49-,54-,55-,56-,57-,60-,64-;;;;;/m0...../s1
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 4.10n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50568740
PNG
(CHEMBL4860528)
Show SMILES CCCCCNC(=O)\N=C(/N)NCCCc1sc(N)nc1C
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 4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM50568739
PNG
(CHEMBL4856059)
Show SMILES C[C@@H](NC(=O)\N=C(/N)NCCCc1sc(N)nc1C)c1ccccc1 |r|
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 6.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scin...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))		BDBM50159228
PNG
(CHEMBL3785576)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C80H122N24O16.4C2HF3O2/c1-45(2)39-61(73(117)97-55(13-9-35-91-77(83)84)69(113)101-59(67(81)111)41-47-19-27-51(105)28-20-47)103-71(115)57(15-11-37-93-79(87)88)99-75(119)63(43-49-23-31-53(107)32-24-49)95-65(109)17-7-5-6-8-18-66(110)96-64(44-50-25-33-54(108)34-26-50)76(120)100-58(16-12-38-94-80(89)90)72(116)104-62(40-46(3)4)74(118)98-56(14-10-36-92-78(85)86)70(114)102-60(68(82)112)42-48-21-29-52(106)30-22-48;4*3-2(4,5)1(6)7/h19-34,45-46,55-64,105-108H,5-18,35-44H2,1-4H3,(H2,81,111)(H2,82,112)(H,95,109)(H,96,110)(H,97,117)(H,98,118)(H,99,119)(H,100,120)(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94);4*(H,6,7)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-;;;;/m0..../s1
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 7.40n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of S0586[K4]hpp from human NPY4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ by flow cytometric analysis

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))		BDBM50159186
PNG
(CHEMBL3786135)
Show SMILES [Br-].OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCN\C(N)=N\C(=O)NCCCCNC(=O)CCCCCN1\C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc12)C(=O)NC(CC(C)C)C(O)=O |c:95|
Show InChI InChI=1S/C75H110N16O10.4C2HF3O2.BrH/c1-10-49(4)64(68(97)86-57(70(99)100)46-48(2)3)87-66(95)56(47-50-36-38-51(92)39-37-50)85-67(96)60-32-25-45-91(60)69(98)55(29-24-42-81-71(77)78)84-65(94)54(76)28-23-43-82-72(79)88-73(101)83-41-21-20-40-80-63(93)35-15-12-22-44-90-59-31-19-17-27-53(59)75(7,8)62(90)34-14-11-13-33-61-74(5,6)52-26-16-18-30-58(52)89(61)9;4*3-2(4,5)1(6)7;/h11,13-14,16-19,26-27,30-31,33-34,36-39,48-49,54-57,60,64H,10,12,15,20-25,28-29,32,35,40-47,76H2,1-9H3,(H14-,77,78,79,80,81,82,83,84,85,86,87,88,92,93,94,95,96,97,99,100,101);4*(H,6,7);1H/t49-,54-,55-,56-,57-,60-,64-;;;;;/m0...../s1
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 7.90n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from human NTSR1 transfec...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM50568741
PNG
(CHEMBL4875600)
Show SMILES CC(NC(=O)\N=C(/N)NCCCc1sc(N)nc1C)c1cccc(F)c1
PDB

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 8.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scin...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50159157
PNG
(CHEMBL3785563)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCCCNC(=O)CCCCC[n+]1cc(ccc1\C=C\c1cc2ccc(cc2oc1=O)N(CC)CC)S([O-])(=O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C81H109N17O19S.3C2HF3O2/c1-7-50(6)70(76(108)91-63(43-55-46-84-48-88-55)77(109)98-39-19-23-65(98)74(106)92-64(78(110)111)41-51-20-12-10-13-21-51)94-73(105)62(40-52-25-32-58(99)33-26-52)90-75(107)69(49(4)5)93-72(104)61(89-71(103)60(82)45-68(101)102)22-18-37-86-80(83)95-81(113)87-36-16-15-35-85-67(100)24-14-11-17-38-97-47-59(118(114,115)116)34-31-56(97)29-28-54-42-53-27-30-57(96(8-2)9-3)44-66(53)117-79(54)112;3*3-2(4,5)1(6)7/h10,12-13,20-21,25-34,42,44,46-50,60-65,69-70H,7-9,11,14-19,22-24,35-41,43,45,82H2,1-6H3,(H15-,83,84,85,86,87,88,89,90,91,92,93,94,95,99,100,101,102,103,104,105,106,107,108,110,111,113,114,115,116);3*(H,6,7)/t50-,60-,61-,62-,63-,64-,65-,69-,70-;;;/m0.../s1
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 9n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50568759
PNG
(CHEMBL4865965)
Show SMILES Cc1nc(N)sc1CCCN\C(N)=N\C(=O)NCc1ccco1
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 10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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 12n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50159159
PNG
(CHEMBL3786195)
Show SMILES [Br-].OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN\C(N)=N\C(=O)NCCCCNC(=O)CCCCCN1\C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc12)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O |c:79|
Show InChI InChI=1S/C87H117N17O14.4C2HF3O2.BrH/c1-10-55(4)75(81(114)97-65(50-58-52-90-53-94-58)82(115)104-47-27-35-69(104)79(112)98-66(83(116)117)49-56-28-14-11-15-29-56)100-78(111)64(48-57-39-41-59(105)42-40-57)96-80(113)74(54(2)3)99-77(110)63(95-76(109)62(88)51-73(107)108)32-26-45-92-84(89)101-85(118)93-44-24-23-43-91-72(106)38-18-13-25-46-103-68-34-22-20-31-61(68)87(7,8)71(103)37-17-12-16-36-70-86(5,6)60-30-19-21-33-67(60)102(70)9;4*3-2(4,5)1(6)7;/h11-12,14-17,19-22,28-31,33-34,36-37,39-42,52-55,62-66,69,74-75H,10,13,18,23-27,32,35,38,43-51,88H2,1-9H3,(H14-,89,90,91,92,93,94,95,96,97,98,99,100,101,105,106,107,108,109,110,111,112,113,114,116,117,118);4*(H,6,7);1H/t55?,62-,63-,64?,65-,66-,69-,74-,75?;;;;;/m0...../s1
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 13n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50543277
PNG
(CHEMBL4642548)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O
Show InChI InChI=1S/C25H38N4O3/c26-12-4-1-2-5-13-27-22-23(25(31)24(22)30)28-14-9-17-32-21-11-8-10-20(18-21)19-29-15-6-3-7-16-29/h8,10-11,18,27-28H,1-7,9,12-17,19,26H2
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 13n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation count...

ACS Med Chem Lett 11: 1521-1528 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00033
BindingDB Entry DOI: 10.7270/Q2W380WD
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50543278
PNG
(CHEMBL4644794)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O
Show InChI InChI=1S/C26H40N4O3/c27-13-5-2-1-3-6-14-28-23-24(26(32)25(23)31)29-15-10-18-33-22-12-9-11-21(19-22)20-30-16-7-4-8-17-30/h9,11-12,19,28-29H,1-8,10,13-18,20,27H2
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 14n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation count...

ACS Med Chem Lett 11: 1521-1528 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00033
BindingDB Entry DOI: 10.7270/Q2W380WD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM50568744
PNG
(CHEMBL4853668)
Show SMILES CCCCCCNC(=O)\N=C(/N)NCCCc1sc(N)nc1C
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 14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scin...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM50568740
PNG
(CHEMBL4860528)
Show SMILES CCCCCNC(=O)\N=C(/N)NCCCc1sc(N)nc1C
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 16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scin...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50543289
PNG
(CHEMBL4643501)
Show SMILES Nc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O
Show InChI InChI=1S/C19H25N3O3/c20-16-17(19(24)18(16)23)21-8-5-11-25-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12,21H,1-3,5,8-11,13,20H2
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 16n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Binding affinity to human H2R expressing Sf9 cells incubated for 60 mins by microbeta scintillation counter method

ACS Med Chem Lett 11: 1521-1528 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00033
BindingDB Entry DOI: 10.7270/Q2W380WD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM50568760
PNG
(CHEMBL4846380)
Show SMILES CC(NC(=O)\N=C(/N)NCCCc1sc(N)nc1C)c1ccco1
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 17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scin...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113190
BindingDB Entry DOI: 10.7270/Q2TF0245
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50543281
PNG
(CHEMBL4644467)
Show SMILES OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c(C)c2)cc1
Show InChI InChI=1S/C45H59N5O3/c1-35-31-38(18-10-9-17-37-21-23-40(24-22-37)48(3)4)32-36(2)50(35)29-14-7-5-6-11-25-46-42-43(45(52)44(42)51)47-26-16-30-53-41-20-15-19-39(33-41)34-49-27-12-8-13-28-49/h9-10,15,17-24,31-33H,5-8,11-14,16,25-30,34H2,1-4H3,(H-,46,47,51,52)/p+1
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 17n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation count...

ACS Med Chem Lett 11: 1521-1528 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00033
BindingDB Entry DOI: 10.7270/Q2W380WD
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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Article
PubMed
 17n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Angiotensin 2 from AT1 receptor in human PLC/PRF/5 cells after 20 mins by liquid scintillation counting

J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50543279
PNG
(CHEMBL4641916)
Show SMILES OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c(C)c2)cc1
Show InChI InChI=1S/C42H53N5O3/c1-32-28-35(15-7-6-14-34-18-20-37(21-19-34)45(3)4)29-33(2)47(32)26-11-8-22-43-39-40(42(49)41(39)48)44-23-13-27-50-38-17-12-16-36(30-38)31-46-24-9-5-10-25-46/h6-7,12,14-21,28-30H,5,8-11,13,22-27,31H2,1-4H3,(H-,43,44,48,49)/p+1
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 18n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation count...

ACS Med Chem Lett 11: 1521-1528 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00033
BindingDB Entry DOI: 10.7270/Q2W380WD
More data for this
Ligand-Target Pair
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