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Compile Data Set for Download or QSAR

Found 1316 hits with Last Name = 'hughes' and Initial = 'j'   
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
GRPR


(Homo sapiens (Human))
BDBM50071733
PNG
(CHEMBL413196 | Compound GRP)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C130H203N37O32S2/c1-65(2)47-86(114(183)154-85(129(198)199)39-46-201-18)155-115(184)89(52-77-56-136-63-145-77)149-101(175)62-144-122(191)104(69(9)10)162-109(178)72(14)147-113(182)88(51-76-55-139-81-28-20-19-27-80(76)81)156-116(185)90(53-78-57-137-64-146-78)157-117(186)91(54-97(132)171)150-100(174)61-143-110(179)82(30-23-41-138-130(134)135)152-120(189)95-32-25-43-166(95)127(196)93(50-75-34-36-79(170)37-35-75)159-112(181)84(38-45-200-17)151-111(180)83(29-21-22-40-131)153-124(193)107(74(16)169)164-118(187)87(48-66(3)4)158-123(192)105(70(11)12)163-125(194)106(73(15)168)161-102(176)60-141-98(172)58-140-99(173)59-142-108(177)71(13)148-119(188)94-31-24-42-165(94)126(195)92(49-67(5)6)160-121(190)96-33-26-44-167(96)128(197)103(133)68(7)8/h19-20,27-28,34-37,55-57,63-74,82-96,103-107,139,168-170H,21-26,29-33,38-54,58-62,131,133H2,1-18H3,(H2,132,171)(H,136,145)(H,137,146)(H,140,173)(H,141,172)(H,142,177)(H,143,179)(H,144,191)(H,147,182)(H,148,188)(H,149,175)(H,150,174)(H,151,180)(H,152,189)(H,153,193)(H,154,183)(H,155,184)(H,156,185)(H,157,186)(H,158,192)(H,159,181)(H,160,190)(H,161,176)(H,162,178)(H,163,194)(H,164,187)(H,198,199)(H4,134,135,138)/t71-,72-,73+,74+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071745
PNG
(CHEMBL403317 | Compound NMB | Gly-Asn-Leu-Trp-Ala-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29+,35-,36-,37-,38-,39-,40-,44-/m0/s1
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0.0680n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM85484
PNG
(Bombesin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells


Bioorg Med Chem Lett 6: 2617-2622 (1996)


Article DOI: 10.1016/0960-894X(96)00481-7
BindingDB Entry DOI: 10.7270/Q2NC61QD
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM85484
PNG
(Bombesin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071735
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071750
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-N-[1-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H34N6O6/c1-31(19-22-20-33-28-8-4-3-7-27(22)28,36-30(40)35-24-11-15-26(16-12-24)38(43)44)29(39)34-21-32(17-5-2-6-18-32)23-9-13-25(14-10-23)37(41)42/h3-4,7-16,20,33H,2,5-6,17-19,21H2,1H3,(H,34,39)(H2,35,36,40)/t31-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071746
PNG
((S)-2-[3-(4-Cyano-phenyl)-ureido]-3-(1H-indol-3-yl...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)C#N)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C32H34N6O2/c1-31(19-24-21-35-27-10-4-3-9-26(24)27,38-30(40)37-25-14-12-23(20-33)13-15-25)29(39)36-22-32(16-6-2-7-17-32)28-11-5-8-18-34-28/h3-5,8-15,18,21,35H,2,6-7,16-17,19,22H2,1H3,(H,36,39)(H2,37,38,40)/t31-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008856
PNG
(2-Methyl-acenaphthene-1-carboxylic acid methyl-(7-...)
Show SMILES CC1C(C(=O)N(C)[C@H]2CCC3(CCCO3)C[C@@H]2N2CCCC2)c2cccc3cccc1c23
Show InChI InChI=1S/C28H36N2O2/c1-19-21-10-5-8-20-9-6-11-22(26(20)21)25(19)27(31)29(2)23-12-14-28(13-7-17-32-28)18-24(23)30-15-3-4-16-30/h5-6,8-11,19,23-25H,3-4,7,12-18H2,1-2H3/t19?,23-,24-,25?,28?/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


J Med Chem 34: 190-4 (1991)


Article DOI: 10.1021/jm00105a028
BindingDB Entry DOI: 10.7270/Q2J103SG
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071748
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C32H35N5O4/c1-31(20-23-21-33-28-13-7-6-12-27(23)28,36-30(39)35-25-14-16-26(17-15-25)37(40)41)29(38)34-22-32(18-8-3-9-19-32)24-10-4-2-5-11-24/h2,4-7,10-17,21,33H,3,8-9,18-20,22H2,1H3,(H,34,38)(H2,35,36,39)/t31-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071736
PNG
((S)-N-[1-(3,4-Dimethoxy-phenyl)-cyclohexylmethyl]-...)
Show SMILES COc1ccc(cc1OC)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H39N5O6/c1-33(20-23-21-35-28-10-6-5-9-27(23)28,38-32(41)37-25-12-14-26(15-13-25)39(42)43)31(40)36-22-34(17-7-4-8-18-34)24-11-16-29(44-2)30(19-24)45-3/h5-6,9-16,19,21,35H,4,7-8,17-18,20,22H2,1-3H3,(H,36,40)(H2,37,38,41)/t33-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071743
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(4-methoxy-phenyl)-cycl...)
Show SMILES COc1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C33H37N5O5/c1-32(20-23-21-34-29-9-5-4-8-28(23)29,37-31(40)36-25-12-14-26(15-13-25)38(41)42)30(39)35-22-33(18-6-3-7-19-33)24-10-16-27(43-2)17-11-24/h4-5,8-17,21,34H,3,6-7,18-20,22H2,1-2H3,(H,35,39)(H2,36,37,40)/t32-/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071741
PNG
((S)-N-[1-(4-Dimethylamino-phenyl)-cyclohexylmethyl...)
Show SMILES CN(C)c1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H40N6O4/c1-33(21-24-22-35-30-10-6-5-9-29(24)30,38-32(42)37-26-13-17-28(18-14-26)40(43)44)31(41)36-23-34(19-7-4-8-20-34)25-11-15-27(16-12-25)39(2)3/h5-6,9-18,22,35H,4,7-8,19-21,23H2,1-3H3,(H,36,41)(H2,37,38,42)/t33-/m0/s1
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0.520n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000091
PNG
((6S,11R)-3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(O)cc21
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17?,19-/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity for the Opioid receptor kappa 1


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071742
PNG
((S)-N-[1-(4-Ethoxy-phenyl)-cyclohexylmethyl]-3-(1H...)
Show SMILES CCOc1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H39N5O5/c1-3-44-28-17-11-25(12-18-28)34(19-7-4-8-20-34)23-36-31(40)33(2,21-24-22-35-30-10-6-5-9-29(24)30)38-32(41)37-26-13-15-27(16-14-26)39(42)43/h5-6,9-18,22,35H,3-4,7-8,19-21,23H2,1-2H3,(H,36,40)(H2,37,38,41)/t33-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071738
PNG
((S)-N-[1-(4-Hydroxy-phenyl)-cyclohexylmethyl]-3-(1...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccc(O)cc1
Show InChI InChI=1S/C32H35N5O5/c1-31(19-22-20-33-28-8-4-3-7-27(22)28,36-30(40)35-24-11-13-25(14-12-24)37(41)42)29(39)34-21-32(17-5-2-6-18-32)23-9-15-26(38)16-10-23/h3-4,7-16,20,33,38H,2,5-6,17-19,21H2,1H3,(H,34,39)(H2,35,36,40)/t31-/m0/s1
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0.620n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071744
PNG
(AcBB(7-14) | CHEMBL314375)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C45H67N13O10S/c1-23(2)16-33(43(66)55-31(39(47)62)14-15-69-7)56-44(67)35(18-28-20-48-22-51-28)54-37(61)21-50-45(68)38(24(3)4)58-40(63)25(5)52-42(65)34(17-27-19-49-30-11-9-8-10-29(27)30)57-41(64)32(53-26(6)59)12-13-36(46)60/h8-11,19-20,22-25,31-35,38,49H,12-18,21H2,1-7H3,(H2,46,60)(H2,47,62)(H,48,51)(H,50,68)(H,52,65)(H,53,59)(H,54,61)(H,55,66)(H,56,67)(H,57,64)(H,58,63)/t25-,31-,32-,33-,34-,35-,38-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50288252
PNG
(Bombesin analogue | CHEMBL269432)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C51H72N10O12/c1-28(2)20-36(54-47(68)40(24-34-25-52-27-53-34)56-45(66)38(22-32-12-9-8-10-13-32)57-49(70)42-14-11-19-61(42)31(7)63)44(65)55-37(21-29(3)4)48(69)60-43(30(5)6)50(71)58-39(23-33-15-17-35(64)18-16-33)46(67)59-41(26-62)51(72)73/h8-10,12-13,15-18,25,27-30,36-43,62,64H,11,14,19-24,26H2,1-7H3,(H,52,53)(H,54,68)(H,55,65)(H,56,66)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,72,73)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells


Bioorg Med Chem Lett 6: 2617-2622 (1996)


Article DOI: 10.1016/0960-894X(96)00481-7
BindingDB Entry DOI: 10.7270/Q2NC61QD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50367937
PNG
(CHEMBL1202931)
Show SMILES CN([C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1)C(=O)Cc1cccc2occc12
Show InChI InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m1/s1
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0.830n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1


J Med Chem 33: 286-91 (1990)


Article DOI: 10.1021/jm00163a047
BindingDB Entry DOI: 10.7270/Q2DJ5G7P
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008858
PNG
(2-Benzofuran-4-yl-N-methyl-N-(7-pyrrolidin-1-yl-1-...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2occc12
Show InChI InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24?/m0/s1
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0.830n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for Opioid receptor kappa 1 affinity,determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-...


J Med Chem 34: 190-4 (1991)


Article DOI: 10.1021/jm00105a028
BindingDB Entry DOI: 10.7270/Q2J103SG
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071737
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(3-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1cccc(c1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-13-4-3-12-25(22)26,36-29(39)35-23-10-9-11-24(18-23)37(40)41)28(38)34-21-31(15-6-2-7-16-31)27-14-5-8-17-32-27/h3-5,8-14,17-18,20,33H,2,6-7,15-16,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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1n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonistic activity against cloned human Bombesin receptor bb2 labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells; 0.66-1.3


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008852
PNG
(2-Methyl-acenaphthene-1-carboxylic acid (7-imidazo...)
Show SMILES CC1C(C(=O)N(C)[C@H]2CCC3(CCCO3)C[C@@H]2N2CCNC2)c2cccc3cccc1c23
Show InChI InChI=1S/C27H35N3O2/c1-18-20-8-3-6-19-7-4-9-21(25(19)20)24(18)26(31)29(2)22-10-12-27(11-5-15-32-27)16-23(22)30-14-13-28-17-30/h3-4,6-9,18,22-24,28H,5,10-17H2,1-2H3/t18?,22-,23-,24?,27?/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


J Med Chem 34: 190-4 (1991)


Article DOI: 10.1021/jm00105a028
BindingDB Entry DOI: 10.7270/Q2J103SG
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071749
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(4-isopropyl-phenyl)-cy...)
Show SMILES CC(C)c1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C35H41N5O4/c1-24(2)25-11-13-27(14-12-25)35(19-7-4-8-20-35)23-37-32(41)34(3,21-26-22-36-31-10-6-5-9-30(26)31)39-33(42)38-28-15-17-29(18-16-28)40(43)44/h5-6,9-18,22,24,36H,4,7-8,19-21,23H2,1-3H3,(H,37,41)(H2,38,39,42)/t34-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000091
PNG
((6S,11R)-3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(O)cc21
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17?,19-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity for the Opioid receptor mu 1


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity for the Opioid receptor mu 1


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity towards mu opioid receptor was determined


J Med Chem 32: 1620-6 (1989)


Article DOI: 10.1021/jm00127a036
BindingDB Entry DOI: 10.7270/Q2GH9JJB
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Mus musculus-MOUSE)
BDBM50002477
PNG
((S)-3-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral cortex


J Med Chem 30: 729-32 (1987)


Article DOI: 10.1021/jm00387a027
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM85484
PNG
(Bombesin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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2n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Mus musculus-MOUSE)
BDBM50226755
PNG
(CHEMBL415630)
Show SMILES CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O13S3/c1-68-18-16-33(51-41(59)31(46)20-27-12-14-29(15-13-27)67-70(64,65)66)42(60)49-25-38(55)50-36(22-28-24-48-32-11-7-6-10-30(28)32)44(62)52-34(17-19-69-2)43(61)54-37(23-39(56)57)45(63)53-35(40(47)58)21-26-8-4-3-5-9-26/h3-15,24,31,33-37,48H,16-23,25,46H2,1-2H3,(H2,47,58)(H,49,60)(H,50,55)(H,51,59)(H,52,62)(H,53,63)(H,54,61)(H,56,57)(H,64,65,66)/t31-,33-,34-,35-,36-,37-/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral cortex


J Med Chem 30: 729-32 (1987)


Article DOI: 10.1021/jm00387a027
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM85484
PNG
(Bombesin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells


Bioorg Med Chem Lett 6: 2617-2622 (1996)


Article DOI: 10.1016/0960-894X(96)00481-7
BindingDB Entry DOI: 10.7270/Q2NC61QD
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50288252
PNG
(Bombesin analogue | CHEMBL269432)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C51H72N10O12/c1-28(2)20-36(54-47(68)40(24-34-25-52-27-53-34)56-45(66)38(22-32-12-9-8-10-13-32)57-49(70)42-14-11-19-61(42)31(7)63)44(65)55-37(21-29(3)4)48(69)60-43(30(5)6)50(71)58-39(23-33-15-17-35(64)18-16-33)46(67)59-41(26-62)51(72)73/h8-10,12-13,15-18,25,27-30,36-43,62,64H,11,14,19-24,26H2,1-7H3,(H,52,53)(H,54,68)(H,55,65)(H,56,66)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,72,73)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells


Bioorg Med Chem Lett 6: 2617-2622 (1996)


Article DOI: 10.1016/0960-894X(96)00481-7
BindingDB Entry DOI: 10.7270/Q2NC61QD
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071734
PNG
((S)-2-[3-(3,4-Dichloro-phenyl)-ureido]-3-(1H-indol...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H33Cl2N5O2/c1-30(18-21-19-35-26-10-4-3-9-23(21)26,38-29(40)37-22-12-13-24(32)25(33)17-22)28(39)36-20-31(14-6-2-7-15-31)27-11-5-8-16-34-27/h3-5,8-13,16-17,19,35H,2,6-7,14-15,18,20H2,1H3,(H,36,39)(H2,37,38,40)/t30-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071744
PNG
(AcBB(7-14) | CHEMBL314375)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C45H67N13O10S/c1-23(2)16-33(43(66)55-31(39(47)62)14-15-69-7)56-44(67)35(18-28-20-48-22-51-28)54-37(61)21-50-45(68)38(24(3)4)58-40(63)25(5)52-42(65)34(17-27-19-49-30-11-9-8-10-29(27)30)57-41(64)32(53-26(6)59)12-13-36(46)60/h8-11,19-20,22-25,31-35,38,49H,12-18,21H2,1-7H3,(H2,46,60)(H2,47,62)(H,48,51)(H,50,68)(H,52,65)(H,53,59)(H,54,61)(H,55,66)(H,56,67)(H,57,64)(H,58,63)/t25-,31-,32-,33-,34-,35-,38-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071740
PNG
((S)-2-[3-(4-Chloro-phenyl)-ureido]-3-(1H-indol-3-y...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H34ClN5O2/c1-30(19-22-20-34-26-10-4-3-9-25(22)26,37-29(39)36-24-14-12-23(32)13-15-24)28(38)35-21-31(16-6-2-7-17-31)27-11-5-8-18-33-27/h3-5,8-15,18,20,34H,2,6-7,16-17,19,21H2,1H3,(H,35,38)(H2,36,37,39)/t30-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071753
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-N-(1-pyridin-2-yl-c...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)C(F)(F)F)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C32H34F3N5O2/c1-30(19-22-20-37-26-10-4-3-9-25(22)26,40-29(42)39-24-14-12-23(13-15-24)32(33,34)35)28(41)38-21-31(16-6-2-7-17-31)27-11-5-8-18-36-27/h3-5,8-15,18,20,37H,2,6-7,16-17,19,21H2,1H3,(H,38,41)(H2,39,40,42)/t30-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Mus musculus-MOUSE)
BDBM50024317
PNG
(3-{2-[2-Amino-3-(1H-indol-3-yl)-propionylamino]-4-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral cortex


J Med Chem 30: 729-32 (1987)


Article DOI: 10.1021/jm00387a027
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Mus musculus-MOUSE)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral cortex


J Med Chem 30: 729-32 (1987)


Article DOI: 10.1021/jm00387a027
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50018786
PNG
(CHEMBL538309 | N-(2-Azocan-1-yl-cyclohexyl)-N-meth...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCCCCC1)C(=O)COc1cc(Cl)c(Cl)c(Cl)c1
Show InChI InChI=1S/C22H31Cl3N2O2/c1-26(21(28)15-29-16-13-17(23)22(25)18(24)14-16)19-9-5-6-10-20(19)27-11-7-3-2-4-8-12-27/h13-14,19-20H,2-12,15H2,1H3/t19-,20-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity for the Opioid receptor kappa 1


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071755
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(2-methoxy-phenyl)-cycl...)
Show SMILES COc1ccccc1C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C33H37N5O5/c1-32(20-23-21-34-28-12-6-4-10-26(23)28,37-31(40)36-24-14-16-25(17-15-24)38(41)42)30(39)35-22-33(18-8-3-9-19-33)27-11-5-7-13-29(27)43-2/h4-7,10-17,21,34H,3,8-9,18-20,22H2,1-2H3,(H,35,39)(H2,36,37,40)/t32-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008857
PNG
(CHEMBL543329 | N-Methyl-2-naphthalen-1-yl-N-(7-pyr...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C26H34N2O2/c1-27(25(29)18-21-10-6-9-20-8-2-3-11-22(20)21)23-12-14-26(13-7-17-30-26)19-24(23)28-15-4-5-16-28/h2-3,6,8-11,23-24H,4-5,7,12-19H2,1H3/t23-,24-,26?/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for Opioid receptor kappa 1 affinity,determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-...


J Med Chem 34: 190-4 (1991)


Article DOI: 10.1021/jm00105a028
BindingDB Entry DOI: 10.7270/Q2J103SG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008854
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cccc2sccc12
Show InChI InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1


J Med Chem 33: 286-91 (1990)


Article DOI: 10.1021/jm00163a047
BindingDB Entry DOI: 10.7270/Q2DJ5G7P
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008854
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cccc2sccc12
Show InChI InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Effect on plasma amine oxidase (0.1 uM) after 0 min of incubation at pH 7.2


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008854
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cccc2sccc12
Show InChI InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


J Med Chem 34: 190-4 (1991)


Article DOI: 10.1021/jm00105a028
BindingDB Entry DOI: 10.7270/Q2J103SG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50008854
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cccc2sccc12
Show InChI InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity towards opioid receptor kappa was determined


J Med Chem 32: 1620-6 (1989)


Article DOI: 10.1021/jm00127a036
BindingDB Entry DOI: 10.7270/Q2GH9JJB
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071743
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(4-methoxy-phenyl)-cycl...)
Show SMILES COc1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C33H37N5O5/c1-32(20-23-21-34-29-9-5-4-8-28(23)29,37-31(40)36-25-12-14-26(15-13-25)38(41)42)30(39)35-22-33(18-6-3-7-19-33)24-10-16-27(43-2)17-11-24/h4-5,8-17,21,34H,3,6-7,18-20,22H2,1-2H3,(H,35,39)(H2,36,37,40)/t32-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00462-4
BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50018768
PNG
(CHEMBL556957 | N-(2-Azepan-1-yl-cyclohexyl)-2-(4-c...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCCCC1)C(=O)COc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C23H35ClN2O2/c1-17-14-19(15-18(2)23(17)24)28-16-22(27)25(3)20-10-6-7-11-21(20)26-12-8-4-5-9-13-26/h14-15,20-21H,4-13,16H2,1-3H3/t20-,21-/m1/s1
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4n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity for the Opioid receptor kappa 1


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50018762
PNG
(2-Benzofuran-4-yl-N-methyl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1cccc2occc12
Show InChI InChI=1S/C21H28N2O2/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity for the Opioid receptor kappa 1


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008855
PNG
(4,5-Dihydro-3H-naphtho[1,8-bc]thiophene-5-carboxyl...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)C1CCc2csc3cccc1c23
Show InChI InChI=1S/C26H34N2O2S/c1-27(25(29)20-9-8-18-17-31-23-7-4-6-19(20)24(18)23)21-10-12-26(11-5-15-30-26)16-22(21)28-13-2-3-14-28/h4,6-7,17,20-22H,2-3,5,8-16H2,1H3/t20?,21-,22-,26?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


J Med Chem 34: 190-4 (1991)


Article DOI: 10.1021/jm00105a028
BindingDB Entry DOI: 10.7270/Q2J103SG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50018767
PNG
(CHEMBL535581 | N-(2-Azocan-1-yl-cyclohexyl)-N-meth...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCCCCC1)C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl
Show InChI InChI=1S/C22H30Cl4N2O2/c1-27(19(29)14-30-18-13-15(23)20(24)22(26)21(18)25)16-9-5-6-10-17(16)28-11-7-3-2-4-8-12-28/h13,16-17H,2-12,14H2,1H3/t16-,17-/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Binding affinity for the Opioid receptor kappa 1


J Med Chem 31: 831-6 (1988)


Article DOI: 10.1021/jm00399a025
BindingDB Entry DOI: 10.7270/Q2R78FSK
More data for this
Ligand-Target Pair
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