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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'achilefu' 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
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390490
PNG
(CHEMBL2071603)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C95H118N20O16/c1-94(2)74(114(72-42-40-60-30-16-18-32-62(60)82(72)94)50-44-76(116)100-46-22-20-34-66-86(126)108-64(36-24-48-102-92(96)97)84(124)104-56-78(118)106-70(54-80(120)121)90(130)112-68(88(128)110-66)52-58-26-10-8-11-27-58)38-14-6-5-7-15-39-75-95(3,4)83-63-33-19-17-31-61(63)41-43-73(83)115(75)51-45-77(117)101-47-23-21-35-67-87(127)109-65(37-25-49-103-93(98)99)85(125)105-57-79(119)107-71(55-81(122)123)91(131)113-69(89(129)111-67)53-59-28-12-9-13-29-59/h5-19,26-33,38-43,64-71H,20-25,34-37,44-57H2,1-4H3,(H21-,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+1/t64-,65-,66-,67-,68+,69+,70-,71-/m0/s1
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0.0430n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390491
PNG
(CHEMBL2071604)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C68H79N11O10/c1-67(2)54(28-11-6-5-7-12-29-55-68(3,4)61-47-25-16-14-23-45(47)31-33-53(61)79(55)39-35-58(82)83)78(52-32-30-44-22-13-15-24-46(44)60(52)67)38-34-56(80)71-36-18-17-26-49-63(87)75-48(27-19-37-72-66(69)70)62(86)73-42-57(81)74-51(41-59(84)85)65(89)77-50(64(88)76-49)40-43-20-9-8-10-21-43/h5-16,20-25,28-33,48-51H,17-19,26-27,34-42H2,1-4H3,(H11-,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89)/p+1/t48-,49-,50+,51-/m0/s1
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0.663n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390492
PNG
(CHEMBL2071605)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
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2.27n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES 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)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390490
PNG
(CHEMBL2071603)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C95H118N20O16/c1-94(2)74(114(72-42-40-60-30-16-18-32-62(60)82(72)94)50-44-76(116)100-46-22-20-34-66-86(126)108-64(36-24-48-102-92(96)97)84(124)104-56-78(118)106-70(54-80(120)121)90(130)112-68(88(128)110-66)52-58-26-10-8-11-27-58)38-14-6-5-7-15-39-75-95(3,4)83-63-33-19-17-31-61(63)41-43-73(83)115(75)51-45-77(117)101-47-23-21-35-67-87(127)109-65(37-25-49-103-93(98)99)85(125)105-57-79(119)107-71(55-81(122)123)91(131)113-69(89(129)111-67)53-59-28-12-9-13-29-59/h5-19,26-33,38-43,64-71H,20-25,34-37,44-57H2,1-4H3,(H21-,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+1/t64-,65-,66-,67-,68+,69+,70-,71-/m0/s1
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n/an/a 0.281n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130898
PNG
(CHEMBL408381 | DTPA-Gly(Pip)-Pro-Arg-Gly(PipAm)-Ar...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCNCC1)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C66H106N18O19/c1-38(2)31-45(63(102)103)75-60(99)55(66(3,4)5)78-56(95)44(32-39-12-14-42(85)15-13-39)74-57(96)46-10-7-23-83(46)61(100)43(9-6-20-72-64(67)68)73-59(98)53(41-18-25-82(26-19-41)65(69)70)77-58(97)47-11-8-24-84(47)62(101)54(40-16-21-71-22-17-40)76-48(86)33-80(35-50(89)90)29-27-79(34-49(87)88)28-30-81(36-51(91)92)37-52(93)94/h12-15,38,40-41,43-47,53-55,71,85H,6-11,16-37H2,1-5H3,(H3,69,70)(H,73,98)(H,74,96)(H,75,99)(H,76,86)(H,77,97)(H,78,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,102,103)(H4,67,68,72)/t43-,44-,45-,46-,47-,53-,54-,55+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130895
PNG
(CHEMBL408127 | DTPA-Cha(tr-4-Mam)-Pro-Arg-Gly(PipA...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC(CN)CC1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C69H112N18O19/c1-40(2)31-49(66(105)106)79-63(102)58(69(3,4)5)81-59(98)47(32-42-16-18-45(88)19-17-42)78-60(99)50-10-7-23-86(50)64(103)46(9-6-22-75-67(71)72)77-62(101)57(44-20-25-85(26-21-44)68(73)74)80-61(100)51-11-8-24-87(51)65(104)48(33-41-12-14-43(34-70)15-13-41)76-52(89)35-83(37-54(92)93)29-27-82(36-53(90)91)28-30-84(38-55(94)95)39-56(96)97/h16-19,40-41,43-44,46-51,57-58,88H,6-15,20-39,70H2,1-5H3,(H3,73,74)(H,76,89)(H,77,101)(H,78,99)(H,79,102)(H,80,100)(H,81,98)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,105,106)(H4,71,72,75)/t41?,43?,46-,47-,48-,49-,50-,51-,57-,58+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130885
PNG
(CHEMBL412699 | DTPA-DLys-Pro-Arg-Phe(4-Gu)-Pro-Tyr...)
Show SMILES CC[C@H](C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)[C@H](NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)c1ccc(cc1)N=C(N)N)C(=O)NC(CC(C)C)C(O)=O
Show InChI InChI=1S/C66H102N18O19/c1-5-39(4)55(61(99)77-47(64(102)103)31-38(2)3)78-58(96)46(32-40-15-21-43(85)22-16-40)76-60(98)49-14-10-26-84(49)63(101)56(41-17-19-42(20-18-41)73-66(70)71)79-57(95)44(12-8-24-72-65(68)69)75-59(97)48-13-9-25-83(48)62(100)45(11-6-7-23-67)74-50(86)33-81(35-52(89)90)29-27-80(34-51(87)88)28-30-82(36-53(91)92)37-54(93)94/h15-22,38-39,44-49,55-56,85H,5-14,23-37,67H2,1-4H3,(H,74,86)(H,75,97)(H,76,98)(H,77,99)(H,78,96)(H,79,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,102,103)(H4,68,69,72)(H4,70,71,73)/t39-,44?,45+,46?,47?,48?,49?,55?,56+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130873
PNG
(CHEMBL409477 | DTPA-Arg-Arg-Pro-Tur-Ile-Leu-OH)
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](CCCNC(N)=N)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C52H85N15O17/c1-5-31(4)44(48(81)62-37(50(83)84)23-30(2)3)63-46(79)36(24-32-12-14-33(68)15-13-32)61-47(80)38-11-8-18-67(38)49(82)35(10-7-17-58-52(55)56)60-45(78)34(9-6-16-57-51(53)54)59-39(69)25-65(27-41(72)73)21-19-64(26-40(70)71)20-22-66(28-42(74)75)29-43(76)77/h12-15,30-31,34-38,44,68H,5-11,16-29H2,1-4H3,(H,59,69)(H,60,78)(H,61,80)(H,62,81)(H,63,79)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,83,84)(H4,53,54,57)(H4,55,56,58)/t31-,34-,35-,36-,37-,38-,44-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130882
PNG
(CHEMBL406127 | DTPA-DLys-Pro-Arg-Gly(PipAm)-Arg-Pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C65H106N18O19/c1-38(2)31-45(62(101)102)75-59(98)54(65(3,4)5)77-55(94)44(32-39-15-17-41(84)18-16-39)74-56(95)46-13-9-23-82(46)61(100)43(12-8-22-71-63(67)68)73-58(97)53(40-19-25-81(26-20-40)64(69)70)76-57(96)47-14-10-24-83(47)60(99)42(11-6-7-21-66)72-48(85)33-79(35-50(88)89)29-27-78(34-49(86)87)28-30-80(36-51(90)91)37-52(92)93/h15-18,38,40,42-47,53-54,84H,6-14,19-37,66H2,1-5H3,(H3,69,70)(H,72,85)(H,73,97)(H,74,95)(H,75,98)(H,76,96)(H,77,94)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,101,102)(H4,67,68,71)/t42-,43+,44+,45+,46+,47?,53+,54-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130876
PNG
(CHEMBL404942 | DTPA-DTyr-Glu-Asn-Lys-Pro-Gly(PipAm...)
Show SMILES CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C84H130N22O26/c1-83(2,3)41-58(80(131)132)98-77(128)69(84(4,5)6)100-73(124)56(39-48-18-22-51(108)23-19-48)97-74(125)59-14-10-30-105(59)79(130)54(13-9-29-91-81(87)88)95-76(127)68(49-26-32-104(33-27-49)82(89)90)99-75(126)60-15-11-31-106(60)78(129)53(12-7-8-28-85)94-72(123)57(40-61(86)109)96-70(121)52(24-25-63(111)112)93-71(122)55(38-47-16-20-50(107)21-17-47)92-62(110)42-102(44-65(115)116)36-34-101(43-64(113)114)35-37-103(45-66(117)118)46-67(119)120/h16-23,49,52-60,68-69,107-108H,7-15,24-46,85H2,1-6H3,(H2,86,109)(H3,89,90)(H,92,110)(H,93,122)(H,94,123)(H,95,127)(H,96,121)(H,97,125)(H,98,128)(H,99,126)(H,100,124)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,131,132)(H4,87,88,91)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,68-,69+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130886
PNG
(CHEMBL437288 | alpha-FITC-Gly(Pip)-Pro-Gly(PipAm)-...)
Show SMILES CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C1OC2(C3C=CC(=O)CC3Oc3cc(O)ccc23)c2ccc(NC(N)=S)cc12)C1CCNCC1)C1CCC(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C75H102N16O15S/c1-38(2)33-53(71(103)104)86-68(100)61(74(3,4)5)89-63(95)52(34-39-12-19-44(92)20-13-39)85-64(96)54-10-7-31-90(54)69(101)51(9-6-28-82-72(78)79)84-66(98)58(40-14-16-42(17-15-40)62(76)77)87-65(97)55-11-8-32-91(55)70(102)59(41-26-29-81-30-27-41)88-67(99)60-47-35-43(83-73(80)107)18-23-48(47)75(106-60)49-24-21-45(93)36-56(49)105-57-37-46(94)22-25-50(57)75/h12-13,18-25,35-36,38,40-42,50-55,57-61,81,92-93H,6-11,14-17,26-34,37H2,1-5H3,(H3,76,77)(H,84,98)(H,85,96)(H,86,100)(H,87,97)(H,88,99)(H,89,95)(H,103,104)(H4,78,79,82)(H3,80,83,107)/t40?,42?,50?,51?,52?,53?,54?,55?,57?,58?,59-,60?,61?,75?/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50370236
PNG
(CHEMBL1790850)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(cc1)N=C(N)N)NC(=O)C1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C67H104N18O19/c1-5-40(4)57(62(100)79-49(65(103)104)31-39(2)3)80-59(97)48(33-42-17-21-44(86)22-18-42)78-61(99)51-14-10-26-85(51)64(102)46(12-8-24-73-66(69)70)76-58(96)47(32-41-15-19-43(20-16-41)74-67(71)72)77-60(98)50-13-9-25-84(50)63(101)45(11-6-7-23-68)75-52(87)34-82(36-54(90)91)29-27-81(35-53(88)89)28-30-83(37-55(92)93)38-56(94)95/h15-22,39-40,45-51,57,86H,5-14,23-38,68H2,1-4H3,(H,75,87)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)(H4,71,72,74)/t40-,45+,46-,47-,48-,49-,50?,51?,57-/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130875
PNG
(CHEMBL386387 | DTPA-DTyr-Glu-Asn-Lys-Pro-Gly(PipAm...)
Show SMILES CC(C)(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](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(O)=O
Show InChI InChI=1S/C86H132N22O26/c1-86(2,3)72(80(130)100-61(83(133)134)42-49-12-5-4-6-13-49)102-76(126)59(41-51-20-24-54(110)25-21-51)99-77(127)62-16-10-32-107(62)82(132)57(15-9-31-93-84(89)90)97-79(129)71(52-28-34-106(35-29-52)85(91)92)101-78(128)63-17-11-33-108(63)81(131)56(14-7-8-30-87)96-75(125)60(43-64(88)111)98-73(123)55(26-27-66(113)114)95-74(124)58(40-50-18-22-53(109)23-19-50)94-65(112)44-104(46-68(117)118)38-36-103(45-67(115)116)37-39-105(47-69(119)120)48-70(121)122/h18-25,49,52,55-63,71-72,109-110H,4-17,26-48,87H2,1-3H3,(H2,88,111)(H3,91,92)(H,94,112)(H,95,124)(H,96,125)(H,97,129)(H,98,123)(H,99,127)(H,100,130)(H,101,128)(H,102,126)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,133,134)(H4,89,90,93)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,71-,72+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130883
PNG
(CHEMBL406456 | epsilon-FITC-DLys-Pro-Gly(PipAm)-Ar...)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C1OC2(C3C=CC(=O)CC3Oc3cc(O)ccc23)c2ccc(NC(N)=S)cc12)C1CCC(CC1)C(N)=N)C(=O)NC(CC(C)C)C(O)=O
Show InChI InChI=1S/C74H102N16O15S/c1-5-39(4)59(66(97)86-54(71(102)103)33-38(2)3)87-63(94)53(34-40-15-22-44(91)23-16-40)85-64(95)55-13-10-32-90(55)70(101)52(12-8-30-82-72(78)79)84-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-9-31-89(56)69(100)51(75)11-6-7-29-81-68(99)61-47-35-43(83-73(80)106)21-26-48(47)74(105-61)49-27-24-45(92)36-57(49)104-58-37-46(93)25-28-50(58)74/h15-16,21-28,35-36,38-39,41-42,50-56,58-61,91-92H,5-14,17-20,29-34,37,75H2,1-4H3,(H3,76,77)(H,81,99)(H,84,98)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,82)(H3,80,83,106)/t39?,41?,42?,50?,51-,52?,53?,54?,55?,56?,58?,59?,60?,61?,74?/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130899
PNG
(CHEMBL408638 | DTPA-DLys-Pro-Arg-Gly(PipAm)-Arg-Pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C65H106N18O19/c1-38(2)31-45(62(101)102)75-59(98)54(65(3,4)5)77-55(94)44(32-39-15-17-41(84)18-16-39)74-56(95)46-13-9-23-82(46)61(100)43(12-8-22-71-63(67)68)73-58(97)53(40-19-25-81(26-20-40)64(69)70)76-57(96)47-14-10-24-83(47)60(99)42(11-6-7-21-66)72-48(85)33-79(35-50(88)89)29-27-78(34-49(86)87)28-30-80(36-51(90)91)37-52(92)93/h15-18,38,40,42-47,53-54,84H,6-14,19-37,66H2,1-5H3,(H3,69,70)(H,72,85)(H,73,97)(H,74,95)(H,75,98)(H,76,96)(H,77,94)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,101,102)(H4,67,68,71)/t42-,43+,44+,45+,46+,47+,53+,54-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112639
PNG
(CHEMBL402688 | pQ-Q-R-Y-G-N-Q-W-A-V-G-H-L-M-NH2)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(C)C)C(N)=O
Show InChI InChI=1S/C74H108N24O19S/c1-36(2)26-50(70(114)91-45(62(78)106)23-25-118-6)95-71(115)53(29-41-32-81-35-86-41)89-60(105)34-85-73(117)61(37(3)4)98-63(107)38(5)87-69(113)52(28-40-31-83-44-11-8-7-10-43(40)44)97-68(112)49(18-21-56(76)101)94-72(116)54(30-57(77)102)90-59(104)33-84-64(108)51(27-39-13-15-42(99)16-14-39)96-65(109)46(12-9-24-82-74(79)80)92-67(111)48(17-20-55(75)100)93-66(110)47-19-22-58(103)88-47/h7-8,10-11,13-16,31-32,35-38,45-54,61,83,99H,9,12,17-30,33-34H2,1-6H3,(H2,75,100)(H2,76,101)(H2,77,102)(H2,78,106)(H,81,86)(H,84,108)(H,85,117)(H,87,113)(H,88,103)(H,89,105)(H,90,104)(H,91,114)(H,92,111)(H,93,110)(H,94,116)(H,95,115)(H,96,109)(H,97,112)(H,98,107)(H4,79,80,82)
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130888
PNG
(CHEMBL408534 | alpha-FITC-DLys-Pro-Gly(PipAm)-Arg-...)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@H](CCCCN)NC(=O)C1OC2(C3C=CC(=O)CC3Oc3cc(O)ccc23)c2ccc(NC(N)=S)cc12)C1CCC(CC1)C(N)=N)C(=O)NC(CC(C)C)C(O)=O
Show InChI InChI=1S/C74H102N16O15S/c1-5-39(4)59(66(97)86-54(71(102)103)33-38(2)3)87-63(94)53(34-40-15-22-44(91)23-16-40)85-64(95)55-13-9-31-89(55)70(101)52(12-8-30-81-72(78)79)83-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-10-32-90(56)69(100)51(11-6-7-29-75)84-68(99)61-47-35-43(82-73(80)106)21-26-48(47)74(105-61)49-27-24-45(92)36-57(49)104-58-37-46(93)25-28-50(58)74/h15-16,21-28,35-36,38-39,41-42,50-56,58-61,91-92H,5-14,17-20,29-34,37,75H2,1-4H3,(H3,76,77)(H,83,98)(H,84,99)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,81)(H3,80,82,106)/t39?,41?,42?,50?,51-,52?,53?,54?,55?,56?,58?,59?,60?,61?,74?/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130896
PNG
(CHEMBL437707 | DTPA-DTyr-Glu-Asn-Lys-Pro-Gly(PipAm...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C84H129N23O27/c1-46(2)37-58(80(132)133)98-78(130)69(84(3,4)5)100-74(126)56(39-48-17-21-51(109)22-18-48)97-75(127)59-13-9-29-106(59)79(131)54(12-8-28-91-81(87)88)95-77(129)68(49-25-31-105(32-26-49)82(89)90)99-76(128)60-14-10-30-107(60)83(134)101-71(123)52(11-6-7-27-85)93-73(125)57(40-61(86)110)96-70(122)53(23-24-63(112)113)94-72(124)55(38-47-15-19-50(108)20-16-47)92-62(111)41-103(43-65(116)117)35-33-102(42-64(114)115)34-36-104(44-66(118)119)45-67(120)121/h15-22,46,49,52-60,68-69,108-109H,6-14,23-45,85H2,1-5H3,(H2,86,110)(H3,89,90)(H,92,111)(H,93,125)(H,94,124)(H,95,129)(H,96,122)(H,97,127)(H,98,130)(H,99,128)(H,100,126)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,132,133)(H4,87,88,91)(H,101,123,134)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,68-,69+/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112626
PNG
(CHEMBL442514 | Carbocyanine derivative)
Show SMILES CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(=O)CC[N+]1=C(C=CC=C\C=C\C=C2\N(CCC(O)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
Show InChI InChI=1S/C91H114N18O16S/c1-52(2)42-65(104-83(119)62(92)38-41-126-10)87(123)105-67(44-58-46-94-51-99-58)85(121)97-49-77(115)107-81(53(3)4)89(125)100-54(5)82(118)103-66(43-57-45-95-63-27-21-20-24-59(57)63)88(124)102-64(32-35-73(93)111)84(120)96-47-75(113)101-68(50-110)86(122)98-48-76(114)106-74(112)36-39-108-69-33-30-55-22-16-18-25-60(55)79(69)90(6,7)71(108)28-14-12-11-13-15-29-72-91(8,9)80-61-26-19-17-23-56(61)31-34-70(80)109(72)40-37-78(116)117/h11-31,33-34,45-46,51-54,62,64-68,81,95,110H,32,35-44,47-50,92H2,1-10H3,(H14-,93,94,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125)/p+1
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n/an/a 1.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130878
PNG
(CHEMBL424896 | DTPA-DLys-Pro-Arg-Ala(PipAm)-Arg-Pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCN(CC1)C(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C66H108N18O19/c1-39(2)31-47(63(102)103)77-60(99)55(66(3,4)5)78-57(96)46(32-40-15-17-42(85)18-16-40)76-59(98)49-14-10-24-84(49)62(101)44(12-8-22-72-64(68)69)74-56(95)45(33-41-19-25-82(26-20-41)65(70)71)75-58(97)48-13-9-23-83(48)61(100)43(11-6-7-21-67)73-50(86)34-80(36-52(89)90)29-27-79(35-51(87)88)28-30-81(37-53(91)92)38-54(93)94/h15-18,39,41,43-49,55,85H,6-14,19-38,67H2,1-5H3,(H3,70,71)(H,73,86)(H,74,95)(H,75,97)(H,76,98)(H,77,99)(H,78,96)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,102,103)(H4,68,69,72)/t43-,44+,45+,46+,47+,48+,49+,55-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112623
PNG
((FITC-Q-W-A-V-G-H-L-M-NH2) | CHEMBL274327)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C64H76N14O14S2/c1-31(2)21-47(59(87)74-45(55(66)83)19-20-94-6)75-60(88)49(24-36-28-67-30-70-36)73-53(82)29-69-61(89)54(32(3)4)78-56(84)33(5)71-58(86)48(22-34-27-68-44-10-8-7-9-39(34)44)76-57(85)46(17-18-52(65)81)77-63(93)72-35-11-14-41-40(23-35)62(90)92-64(41)42-15-12-37(79)25-50(42)91-51-26-38(80)13-16-43(51)64/h7-16,23,25-28,30-33,45-49,54,68,79-80H,17-22,24,29H2,1-6H3,(H2,65,81)(H2,66,83)(H,67,70)(H,69,89)(H,71,86)(H,73,82)(H,74,87)(H,75,88)(H,76,85)(H,78,84)(H2,72,77,93)
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n/an/a 3.20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130893
PNG
(CHEMBL439694 | alpha,epsilon-Bis(FITC)-DLys-Pro-Gl...)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@H](CCCCNC(=O)C1OC2(C3C=CC(=O)CC3Oc3cc(O)ccc23)c2ccc(NC(N)=S)cc12)NC(=O)C1OC2(C3C=CC(=O)CC3Oc3cc(O)ccc23)c2ccc(NC(N)=S)cc12)C1CCC(CC1)C(N)=N)C(=O)NC(CC(C)C)C(O)=O
Show InChI InChI=1S/C96H118N18O20S2/c1-5-48(4)77(85(123)110-70(91(129)130)39-47(2)3)111-82(120)69(40-49-15-23-54(115)24-16-49)109-83(121)71-13-9-37-113(71)90(128)68(12-8-36-104-92(99)100)107-86(124)78(50-17-19-51(20-18-50)81(97)98)112-84(122)72-14-10-38-114(72)89(127)67(108-88(126)80-60-42-53(106-94(102)136)22-30-62(60)96(134-80)65-33-27-57(118)45-75(65)132-76-46-58(119)28-34-66(76)96)11-6-7-35-103-87(125)79-59-41-52(105-93(101)135)21-29-61(59)95(133-79)63-31-25-55(116)43-73(63)131-74-44-56(117)26-32-64(74)95/h15-16,21-34,41-43,45,47-48,50-51,64,66-72,74,76-80,115-116,118H,5-14,17-20,35-40,44,46H2,1-4H3,(H3,97,98)(H,103,125)(H,107,124)(H,108,126)(H,109,121)(H,110,123)(H,111,120)(H,112,122)(H,129,130)(H4,99,100,104)(H3,101,105,135)(H3,102,106,136)/t48?,50?,51?,64?,66?,67-,68?,69?,70?,71?,72?,74?,76?,77?,78?,79?,80?,95?,96?/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390492
PNG
(CHEMBL2071605)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
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n/an/a 3.52n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50390491
PNG
(CHEMBL2071604)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C68H79N11O10/c1-67(2)54(28-11-6-5-7-12-29-55-68(3,4)61-47-25-16-14-23-45(47)31-33-53(61)79(55)39-35-58(82)83)78(52-32-30-44-22-13-15-24-46(44)60(52)67)38-34-56(80)71-36-18-17-26-49-63(87)75-48(27-19-37-72-66(69)70)62(86)73-42-57(81)74-51(41-59(84)85)65(89)77-50(64(88)76-49)40-43-20-9-8-10-21-43/h5-16,20-25,28-33,48-51H,17-19,26-27,34-42H2,1-4H3,(H11-,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89)/p+1/t48-,49-,50+,51-/m0/s1
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n/an/a 4.31n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting


Bioorg Med Chem Lett 22: 5405-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.044
BindingDB Entry DOI: 10.7270/Q2H70GW4
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112643
PNG
((DTPA-P-Q-R-Y-G-N-Q-W-A-V-G-H-L-M-NH2) | CHEMBL442...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C88H131N27O27S/c1-46(2)31-59(83(138)104-55(76(92)131)23-30-143-6)108-84(139)62(34-51-37-95-45-100-51)102-69(121)39-99-87(142)75(47(3)4)111-77(132)48(5)101-82(137)61(33-50-36-97-54-12-8-7-11-53(50)54)110-81(136)57(19-21-65(89)117)106-85(140)63(35-67(91)119)103-68(120)38-98-78(133)60(32-49-15-17-52(116)18-16-49)109-79(134)56(13-9-24-96-88(93)94)105-80(135)58(20-22-66(90)118)107-86(141)64-14-10-25-115(64)70(122)40-113(42-72(125)126)28-26-112(41-71(123)124)27-29-114(43-73(127)128)44-74(129)130/h7-8,11-12,15-18,36-37,45-48,55-64,75,97,116H,9-10,13-14,19-35,38-44H2,1-6H3,(H2,89,117)(H2,90,118)(H2,91,119)(H2,92,131)(H,95,100)(H,98,133)(H,99,142)(H,101,137)(H,102,121)(H,103,120)(H,104,138)(H,105,135)(H,106,140)(H,107,141)(H,108,139)(H,109,134)(H,110,136)(H,111,132)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H4,93,94,96)
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n/an/a 4.70n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112611
PNG
((K-G-S-G-Q-W-A-V-G-H-L-M-NH2) | CHEMBL405669)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(N)CCCCN)C(C)C)C(N)=O
Show InChI InChI=1S/C56H88N18O14S/c1-29(2)19-39(54(86)71-37(48(60)80)16-18-89-6)72-55(87)41(21-33-23-61-28-66-33)69-45(78)26-65-56(88)47(30(3)4)74-49(81)31(5)67-53(85)40(20-32-22-62-36-13-8-7-11-34(32)36)73-52(84)38(14-15-43(59)76)68-44(77)25-64-51(83)42(27-75)70-46(79)24-63-50(82)35(58)12-9-10-17-57/h7-8,11,13,22-23,28-31,35,37-42,47,62,75H,9-10,12,14-21,24-27,57-58H2,1-6H3,(H2,59,76)(H2,60,80)(H,61,66)(H,63,82)(H,64,83)(H,65,88)(H,67,85)(H,68,77)(H,69,78)(H,70,79)(H,71,86)(H,72,87)(H,73,84)(H,74,81)
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n/an/a 4.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112640
PNG
((epsilon-DTPA-K-Q-W-A-V-G-H-L-M-NH2) | CHEMBL21696...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C63H98N18O19S/c1-35(2)23-45(61(98)74-43(56(66)93)16-22-101-6)76-62(99)47(25-39-27-67-34-71-39)73-49(83)28-70-63(100)55(36(3)4)78-57(94)37(5)72-60(97)46(24-38-26-69-42-13-8-7-11-40(38)42)77-59(96)44(14-15-48(65)82)75-58(95)41(64)12-9-10-17-68-50(84)29-80(31-52(87)88)20-18-79(30-51(85)86)19-21-81(32-53(89)90)33-54(91)92/h7-8,11,13,26-27,34-37,41,43-47,55,69H,9-10,12,14-25,28-33,64H2,1-6H3,(H2,65,82)(H2,66,93)(H,67,71)(H,68,84)(H,70,100)(H,72,97)(H,73,83)(H,74,98)(H,75,95)(H,76,99)(H,77,96)(H,78,94)(H,85,86)(H,87,88)(H,89,90)(H,91,92)
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n/an/a 4.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112629
PNG
((epsilon-FITC-K-Q-W-A-V-G-H-L-M-NH2) | CHEMBL38528...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C70H88N16O15S2/c1-35(2)25-52(65(96)82-50(60(73)91)22-24-103-6)84-66(97)54(28-40-32-74-34-78-40)81-58(90)33-77-67(98)59(36(3)4)86-61(92)37(5)79-64(95)53(26-38-31-76-49-13-8-7-11-43(38)49)85-63(94)51(20-21-57(72)89)83-62(93)48(71)12-9-10-23-75-69(102)80-39-14-17-45-44(27-39)68(99)101-70(45)46-18-15-41(87)29-55(46)100-56-30-42(88)16-19-47(56)70/h7-8,11,13-19,27,29-32,34-37,48,50-54,59,76,87-88H,9-10,12,20-26,28,33,71H2,1-6H3,(H2,72,89)(H2,73,91)(H,74,78)(H,77,98)(H,79,95)(H,81,90)(H,82,96)(H,83,93)(H,84,97)(H,85,94)(H,86,92)(H2,75,80,102)
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n/an/a 5.70n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112632
PNG
((alpha-FITC-K-Q-W-A-V-G-H-L-M-NH2) | CHEMBL428280)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C70H88N16O15S2/c1-35(2)25-52(65(96)81-49(60(73)91)22-24-103-6)83-66(97)54(28-40-32-74-34-77-40)80-58(90)33-76-67(98)59(36(3)4)86-61(92)37(5)78-64(95)53(26-38-31-75-48-12-8-7-11-43(38)48)84-63(94)51(20-21-57(72)89)82-62(93)50(13-9-10-23-71)85-69(102)79-39-14-17-45-44(27-39)68(99)101-70(45)46-18-15-41(87)29-55(46)100-56-30-42(88)16-19-47(56)70/h7-8,11-12,14-19,27,29-32,34-37,49-54,59,75,87-88H,9-10,13,20-26,28,33,71H2,1-6H3,(H2,72,89)(H2,73,91)(H,74,77)(H,76,98)(H,78,95)(H,80,90)(H,81,96)(H,82,93)(H,83,97)(H,84,94)(H,86,92)(H2,79,85,102)
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n/an/a 5.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130890
PNG
(CHEMBL413192 | DTPA-DLys-Pro-Arg-hAla(PipAm)-Arg-P...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC1CCN(CC1)C(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C67H110N18O19/c1-40(2)33-48(64(103)104)78-61(100)56(67(3,4)5)79-58(97)47(34-42-15-18-43(86)19-16-42)77-60(99)50-14-10-26-85(50)63(102)46(12-8-24-73-65(69)70)76-57(96)44(20-17-41-21-27-83(28-22-41)66(71)72)75-59(98)49-13-9-25-84(49)62(101)45(11-6-7-23-68)74-51(87)35-81(37-53(90)91)31-29-80(36-52(88)89)30-32-82(38-54(92)93)39-55(94)95/h15-16,18-19,40-41,44-50,56,86H,6-14,17,20-39,68H2,1-5H3,(H3,71,72)(H,74,87)(H,75,98)(H,76,96)(H,77,99)(H,78,100)(H,79,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)/t44-,45+,46-,47-,48-,49-,50-,56+/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112619
PNG
((G-S-G-Q-W-A-V-G-H-L-M-NH2) | CHEMBL408739)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)CN)C(C)C)C(N)=O
Show InChI InChI=1S/C50H76N16O13S/c1-25(2)15-34(48(77)63-32(43(53)72)13-14-80-6)64-49(78)36(17-29-20-54-24-58-29)61-41(71)22-57-50(79)42(26(3)4)66-44(73)27(5)59-47(76)35(16-28-19-55-31-10-8-7-9-30(28)31)65-46(75)33(11-12-38(52)68)60-40(70)21-56-45(74)37(23-67)62-39(69)18-51/h7-10,19-20,24-27,32-37,42,55,67H,11-18,21-23,51H2,1-6H3,(H2,52,68)(H2,53,72)(H,54,58)(H,56,74)(H,57,79)(H,59,76)(H,60,70)(H,61,71)(H,62,69)(H,63,77)(H,64,78)(H,65,75)(H,66,73)
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n/an/a 7.60n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112633
PNG
((FITC-G-S-G-Q-W-A-V-G-H-L-M-NH2) | CHEMBL385928)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C71H87N17O18S2/c1-34(2)21-50(66(101)85-48(61(73)96)19-20-108-6)86-67(102)52(24-39-28-74-33-79-39)83-58(94)30-77-68(103)60(35(3)4)88-62(97)36(5)80-65(100)51(22-37-27-75-47-10-8-7-9-42(37)47)87-64(99)49(17-18-56(72)92)82-57(93)29-76-63(98)53(32-89)84-59(95)31-78-70(107)81-38-11-14-44-43(23-38)69(104)106-71(44)45-15-12-40(90)25-54(45)105-55-26-41(91)13-16-46(55)71/h7-16,23,25-28,33-36,48-53,60,75,89-91H,17-22,24,29-32H2,1-6H3,(H2,72,92)(H2,73,96)(H,74,79)(H,76,98)(H,77,103)(H,80,100)(H,82,93)(H,83,94)(H,84,95)(H,85,101)(H,86,102)(H,87,99)(H,88,97)(H2,78,81,107)
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n/an/a 9.20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112635
PNG
((alpha,epsilon-(-FITC)2-K-Q-W-A-V-G-H-L-M-NH2) | C...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C91H99N17O20S3/c1-44(2)31-68(83(120)103-65(78(93)115)28-30-131-6)105-84(121)70(35-50-41-94-43-98-50)102-76(114)42-97-85(122)77(45(3)4)108-79(116)46(5)99-82(119)69(32-47-40-96-64-12-8-7-11-55(47)64)106-81(118)67(26-27-75(92)113)104-80(117)66(107-89(130)101-49-15-21-59-57(34-49)87(124)128-91(59)62-24-18-53(111)38-73(62)126-74-39-54(112)19-25-63(74)91)13-9-10-29-95-88(129)100-48-14-20-58-56(33-48)86(123)127-90(58)60-22-16-51(109)36-71(60)125-72-37-52(110)17-23-61(72)90/h7-8,11-12,14-25,33-34,36-41,43-46,65-70,77,96,109-112H,9-10,13,26-32,35,42H2,1-6H3,(H2,92,113)(H2,93,115)(H,94,98)(H,97,122)(H,99,119)(H,102,114)(H,103,120)(H,104,117)(H,105,121)(H,106,118)(H,108,116)(H2,95,100,129)(H2,101,107,130)
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n/an/a 9.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112620
PNG
((epsilon-FITC-K-G-S-G-Q-W-A-V-G-H-L-M-NH2) | CHEMB...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(N)CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C77H99N19O19S2/c1-38(2)25-55(72(110)93-53(66(80)104)22-24-117-6)94-73(111)57(28-43-32-81-37-87-43)91-63(102)35-86-74(112)65(39(3)4)96-67(105)40(5)88-71(109)56(26-41-31-83-52-13-8-7-11-46(41)52)95-70(108)54(20-21-61(79)100)90-62(101)34-85-69(107)58(36-97)92-64(103)33-84-68(106)51(78)12-9-10-23-82-76(116)89-42-14-17-48-47(27-42)75(113)115-77(48)49-18-15-44(98)29-59(49)114-60-30-45(99)16-19-50(60)77/h7-8,11,13-19,27,29-32,37-40,51,53-58,65,83,97-99H,9-10,12,20-26,28,33-36,78H2,1-6H3,(H2,79,100)(H2,80,104)(H,81,87)(H,84,106)(H,85,107)(H,86,112)(H,88,109)(H,90,101)(H,91,102)(H,92,103)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H2,82,89,116)
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n/an/a 9.60n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50370235
PNG
(CHEMBL1790849)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCc1ccnc(N)n1)NC(=O)C1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C65H102N18O19/c1-5-39(4)55(60(98)77-47(63(101)102)31-38(2)3)78-57(95)46(32-40-15-18-42(84)19-16-40)76-59(97)49-14-10-26-83(49)62(100)45(12-8-23-70-64(67)68)75-56(94)43(20-17-41-21-24-71-65(69)72-41)74-58(96)48-13-9-25-82(48)61(99)44(11-6-7-22-66)73-50(85)33-80(35-52(88)89)29-27-79(34-51(86)87)28-30-81(36-53(90)91)37-54(92)93/h15-16,18-19,21,24,38-39,43-49,55,84H,5-14,17,20,22-23,25-37,66H2,1-4H3,(H,73,85)(H,74,96)(H,75,94)(H,76,97)(H,77,98)(H,78,95)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,101,102)(H4,67,68,70)(H2,69,71,72)/t39-,43-,44+,45-,46-,47-,48?,49?,55-/m0/s1
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n/an/a 10.2n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112625
PNG
((K-Q-W-A-V-G-H-L-M-NH2) | CHEMBL269310)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(C)C)C(N)=O
Show InChI InChI=1S/C49H77N15O10S/c1-26(2)19-36(47(72)60-34(42(53)67)16-18-75-6)62-48(73)38(21-30-23-54-25-57-30)59-40(66)24-56-49(74)41(27(3)4)64-43(68)28(5)58-46(71)37(20-29-22-55-33-13-8-7-11-31(29)33)63-45(70)35(14-15-39(52)65)61-44(69)32(51)12-9-10-17-50/h7-8,11,13,22-23,25-28,32,34-38,41,55H,9-10,12,14-21,24,50-51H2,1-6H3,(H2,52,65)(H2,53,67)(H,54,57)(H,56,74)(H,58,71)(H,59,66)(H,60,72)(H,61,69)(H,62,73)(H,63,70)(H,64,68)
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n/an/a 10.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130887
PNG
(CHEMBL405160 | DTPA-DLys-ACA-Arg-Gly(PipAm)-Arg-Pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C70H116N22O20/c1-40(2)33-48(66(111)112)84-63(108)57(70(3,4)5)86-59(104)47(34-41-15-17-43(93)18-16-41)83-60(105)49-14-10-25-91(49)65(110)46(13-9-24-79-68(74)75)82-62(107)56(42-19-26-90(27-20-42)69(76)77)85-58(103)44(12-8-23-78-67(72)73)81-61(106)50-21-28-92(50)64(109)45(11-6-7-22-71)80-51(94)35-88(37-53(97)98)31-29-87(36-52(95)96)30-32-89(38-54(99)100)39-55(101)102/h15-18,40,42,44-50,56-57,93H,6-14,19-39,71H2,1-5H3,(H3,76,77)(H,80,94)(H,81,106)(H,82,107)(H,83,105)(H,84,108)(H,85,103)(H,86,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,111,112)(H4,72,73,78)(H4,74,75,79)/t44-,45+,46-,47-,48-,49-,50-,56-,57+/m0/s1
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n/an/a 11.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130877
PNG
(CHEMBL407187 | DTPA-DLys-Pro-Gly(PipAm)-Arg-Pro-Ty...)
Show SMILES CC(C)(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](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(O)=O
Show InChI InChI=1S/C68H110N18O19/c1-68(2,3)57(62(101)78-48(65(104)105)35-41-12-5-4-6-13-41)80-58(97)47(34-42-18-20-44(87)21-19-42)77-59(98)49-16-10-26-85(49)64(103)46(15-9-25-74-66(70)71)76-61(100)56(43-22-28-84(29-23-43)67(72)73)79-60(99)50-17-11-27-86(50)63(102)45(14-7-8-24-69)75-51(88)36-82(38-53(91)92)32-30-81(37-52(89)90)31-33-83(39-54(93)94)40-55(95)96/h18-21,41,43,45-50,56-57,87H,4-17,22-40,69H2,1-3H3,(H3,72,73)(H,75,88)(H,76,100)(H,77,98)(H,78,101)(H,79,99)(H,80,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,104,105)(H4,70,71,74)/t45-,46-,47-,48-,49-,50-,56-,57+/m0/s1
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n/an/a 11.9n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112627
PNG
((alpha-FITC-epsilon-DOTA-K-Q-W-A-V-G-H-L-M-NH2) | ...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C86H114N20O22S2/c1-47(2)33-64(81(123)97-61(76(88)118)22-32-130-6)99-82(124)66(36-52-40-89-46-93-52)96-70(110)41-92-83(125)75(48(3)4)102-77(119)49(5)94-80(122)65(34-50-39-91-60-12-8-7-11-55(50)60)100-79(121)63(20-21-69(87)109)98-78(120)62(13-9-10-23-90-71(111)42-103-24-26-104(43-72(112)113)28-30-106(45-74(116)117)31-29-105(27-25-103)44-73(114)115)101-85(129)95-51-14-17-57-56(35-51)84(126)128-86(57)58-18-15-53(107)37-67(58)127-68-38-54(108)16-19-59(68)86/h7-8,11-12,14-19,35,37-40,46-49,61-66,75,91,107-108H,9-10,13,20-34,36,41-45H2,1-6H3,(H2,87,109)(H2,88,118)(H,89,93)(H,90,111)(H,92,125)(H,94,122)(H,96,110)(H,97,123)(H,98,120)(H,99,124)(H,100,121)(H,102,119)(H,112,113)(H,114,115)(H,116,117)(H2,95,101,129)
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n/an/a 15n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112646
PNG
((alpha-FITC-K-G-S-G-Q-W-A-V-G-H-L-M-NH2) | CHEMBL4...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C77H99N19O19S2/c1-38(2)25-55(72(110)92-52(66(80)104)22-24-117-6)93-73(111)57(28-43-32-81-37-86-43)90-63(102)35-85-74(112)65(39(3)4)96-67(105)40(5)87-71(109)56(26-41-31-82-51-12-8-7-11-46(41)51)94-70(108)54(20-21-61(79)100)89-62(101)33-84-69(107)58(36-97)91-64(103)34-83-68(106)53(13-9-10-23-78)95-76(116)88-42-14-17-48-47(27-42)75(113)115-77(48)49-18-15-44(98)29-59(49)114-60-30-45(99)16-19-50(60)77/h7-8,11-12,14-19,27,29-32,37-40,52-58,65,82,97-99H,9-10,13,20-26,28,33-36,78H2,1-6H3,(H2,79,100)(H2,80,104)(H,81,86)(H,83,106)(H,84,107)(H,85,112)(H,87,109)(H,89,101)(H,90,102)(H,91,103)(H,92,110)(H,93,111)(H,94,108)(H,96,105)(H2,88,95,116)
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n/an/a 15.6n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112614
PNG
((alpha-FITC-epsilon-DTPA-K-Q-W-A-V-G-H-L-M-NH2) | ...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)NC(=S)Nc1ccc2c(c1)C(=O)OC21C=C(CC(C)=O)Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C83H111N19O24S2/c1-44(2)28-61(78(121)94-58(73(85)116)21-27-128-7)96-79(122)63(32-50-36-86-43-90-50)93-66(106)37-89-80(123)72(45(3)4)99-74(117)47(6)91-77(120)62(30-48-35-88-57-13-9-8-12-53(48)57)97-76(119)60(19-20-65(84)105)95-75(118)59(14-10-11-22-87-67(107)38-101(40-69(110)111)25-23-100(39-68(108)109)24-26-102(41-70(112)113)42-71(114)115)98-82(127)92-49-15-17-55-54(31-49)81(124)126-83(55)34-52(29-46(5)103)125-64-33-51(104)16-18-56(64)83/h8-9,12-13,15-18,31,33-36,43-45,47,58-63,72,88,104H,10-11,14,19-30,32,37-42H2,1-7H3,(H2,84,105)(H2,85,116)(H,86,90)(H,87,107)(H,89,123)(H,91,120)(H,93,106)(H,94,121)(H,95,118)(H,96,122)(H,97,119)(H,99,117)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H2,92,98,127)
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n/an/a 20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112616
PNG
((alpha,epsilon-(FITC)2-K-G-S-G-Q-W-A-V-G-H-L-M-NH2...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(C)C)C(N)=O
Show InChI InChI=1S/C98H110N20O24S3/c1-47(2)31-71(90(134)114-68(84(100)128)28-30-145-6)115-91(135)73(35-53-41-101-46-107-53)112-81(126)44-106-92(136)83(48(3)4)118-85(129)49(5)108-89(133)72(32-50-40-103-67-12-8-7-11-58(50)67)116-88(132)70(26-27-79(99)124)111-80(125)42-105-87(131)74(45-119)113-82(127)43-104-86(130)69(117-96(144)110-52-15-21-62-60(34-52)94(138)142-98(62)65-24-18-56(122)38-77(65)140-78-39-57(123)19-25-66(78)98)13-9-10-29-102-95(143)109-51-14-20-61-59(33-51)93(137)141-97(61)63-22-16-54(120)36-75(63)139-76-37-55(121)17-23-64(76)97/h7-8,11-12,14-25,33-34,36-41,46-49,68-74,83,103,119-123H,9-10,13,26-32,35,42-45H2,1-6H3,(H2,99,124)(H2,100,128)(H,101,107)(H,104,130)(H,105,131)(H,106,136)(H,108,133)(H,111,125)(H,112,126)(H,113,127)(H,114,134)(H,115,135)(H,116,132)(H,118,129)(H2,102,109,143)(H2,110,117,144)
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n/an/a 20.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130892
PNG
(CHEMBL405804 | DTPA-DLys-Pro-Gly(PipAm)-Arg-Pro-Ty...)
Show SMILES COC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C
Show InChI InChI=1S/C67H110N18O19/c1-66(2,3)34-46(63(103)104-7)77-60(100)55(67(4,5)6)79-56(96)45(33-40-17-19-42(86)20-18-40)76-57(97)47-15-11-25-84(47)62(102)44(14-10-24-73-64(69)70)75-59(99)54(41-21-27-83(28-22-41)65(71)72)78-58(98)48-16-12-26-85(48)61(101)43(13-8-9-23-68)74-49(87)35-81(37-51(90)91)31-29-80(36-50(88)89)30-32-82(38-52(92)93)39-53(94)95/h17-20,41,43-48,54-55,86H,8-16,21-39,68H2,1-7H3,(H3,71,72)(H,74,87)(H,75,99)(H,76,97)(H,77,100)(H,78,98)(H,79,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,69,70,73)/t43-,44-,45-,46-,47-,48-,54-,55+/m0/s1
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n/an/a 21.7n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50370234
PNG
(CHEMBL1790851)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)N=C(N)N)NC(=O)[C@H](Cc1ccc(cc1)N=C(N)N)NC(=O)C1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C71H104N18O19/c1-5-42(4)61(66(104)83-53(69(107)108)32-41(2)3)84-63(101)51(34-45-17-23-48(90)24-18-45)81-65(103)55-12-9-27-89(55)68(106)52(35-44-15-21-47(22-16-44)78-71(75)76)82-62(100)50(33-43-13-19-46(20-14-43)77-70(73)74)80-64(102)54-11-8-26-88(54)67(105)49(10-6-7-25-72)79-56(91)36-86(38-58(94)95)30-28-85(37-57(92)93)29-31-87(39-59(96)97)40-60(98)99/h13-24,41-42,49-55,61,90H,5-12,25-40,72H2,1-4H3,(H,79,91)(H,80,102)(H,81,103)(H,82,100)(H,83,104)(H,84,101)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,107,108)(H4,73,74,77)(H4,75,76,78)/t42-,49+,50-,51-,52-,53-,54?,55-,61-/m0/s1
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n/an/a 22.1n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130889
PNG
(CHEMBL408387 | DTPA-DLys-Pro-Arg-Phe(4-Gu)-Arg-Pro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)N=C(N)N)NC(=O)C1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C67H104N18O19/c1-39(2)31-48(64(103)104)79-61(100)56(67(3,4)5)80-58(97)47(33-41-17-21-43(86)22-18-41)78-60(99)50-14-10-26-85(50)63(102)45(12-8-24-73-65(69)70)76-57(96)46(32-40-15-19-42(20-16-40)74-66(71)72)77-59(98)49-13-9-25-84(49)62(101)44(11-6-7-23-68)75-51(87)34-82(36-53(90)91)29-27-81(35-52(88)89)28-30-83(37-54(92)93)38-55(94)95/h15-22,39,44-50,56,86H,6-14,23-38,68H2,1-5H3,(H,75,87)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)(H4,71,72,74)/t44-,45+,46+,47+,48+,49?,50+,56-/m1/s1
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n/an/a 24.6n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50184908
PNG
(CHEMBL402661 | cypate-[(RGD)4-NH2]1)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(N)=O)C(O)=O)c3ccc4ccccc4c3C2(C)C)N(CC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C88H119N27O23/c1-87(2)61(26-8-6-5-7-9-27-62-88(3,4)74-50-21-13-11-19-48(50)29-31-60(74)115(62)46-72(128)129)114(59-30-28-47-18-10-12-20-49(47)73(59)87)37-32-63(116)106-51(22-14-33-98-83(90)91)76(131)103-43-66(119)109-56(40-70(124)125)80(135)112-53(24-16-35-100-85(94)95)78(133)104-44-67(120)110-57(41-71(126)127)81(136)113-54(25-17-36-101-86(96)97)79(134)105-45-68(121)111-58(82(137)138)38-64(117)107-52(23-15-34-99-84(92)93)77(132)102-42-65(118)108-55(75(89)130)39-69(122)123/h5-13,18-21,26-31,51-58H,14-17,22-25,32-46H2,1-4H3,(H34-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138)/p+1/t51-,52-,53-,54-,55+,56+,57+,58+/m0/s1
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n/an/a 25.9n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
Gastrin-Releasing peptide


(RAT)
BDBM50112642
PNG
((Q-W-A-V-G-H-L-M-NH2) | CHEMBL300318)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C43H65N13O9S/c1-22(2)15-31(41(63)53-30(37(46)59)13-14-66-6)55-42(64)33(17-26-19-47-21-50-26)52-35(58)20-49-43(65)36(23(3)4)56-38(60)24(5)51-40(62)32(54-39(61)28(44)11-12-34(45)57)16-25-18-48-29-10-8-7-9-27(25)29/h7-10,18-19,21-24,28,30-33,36,48H,11-17,20,44H2,1-6H3,(H2,45,57)(H2,46,59)(H,47,50)(H,49,65)(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,64)(H,56,60)
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n/an/a 28.3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J


J Med Chem 45: 2003-15 (2002)


Article DOI: 10.1021/jm010519l
BindingDB Entry DOI: 10.7270/Q2CZ36GK
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50184904
PNG
(CHEMBL206344 | cyclo(RGDfV) (control))
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)23(39)33-18(12-20(36)37)22(38)30-13-19(35)31-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18+,21+/m1/s1
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n/an/a 28.7n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50130891
PNG
(CHEMBL413010 | DTPA-DLys-Pro-Gly(PipAm)-Arg-Pro-Ty...)
Show SMILES CC(C)(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](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(=O)N[C@@H](CC1CCCC1)C(O)=O
Show InChI InChI=1S/C67H108N18O19/c1-67(2,3)56(61(100)77-47(64(103)104)34-40-11-4-5-12-40)79-57(96)46(33-41-17-19-43(86)20-18-41)76-58(97)48-15-9-25-84(48)63(102)45(14-8-24-73-65(69)70)75-60(99)55(42-21-27-83(28-22-42)66(71)72)78-59(98)49-16-10-26-85(49)62(101)44(13-6-7-23-68)74-50(87)35-81(37-52(90)91)31-29-80(36-51(88)89)30-32-82(38-53(92)93)39-54(94)95/h17-20,40,42,44-49,55-56,86H,4-16,21-39,68H2,1-3H3,(H3,71,72)(H,74,87)(H,75,99)(H,76,97)(H,77,100)(H,78,98)(H,79,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)/t44-,45-,46-,47-,48-,49-,55-,56+/m0/s1
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Article
PubMed
n/an/a 42.4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
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