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Articleid 50034831

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neurotensin receptor 1


(MOUSE)
BDBM50286859
PNG
(2-{2-[(S)-2-({1-[(S)-6-Amino-2-((S)-(S)-2,6-diamin...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C40H67N9O6/c1-5-26(4)35(38(52)47-33(40(54)55)21-25(2)3)48-36(50)32(22-27-23-44-30-15-7-6-14-29(27)30)46-37(51)34-17-12-20-49(34)39(53)31(16-9-11-19-42)45-24-28(43)13-8-10-18-41/h6-7,14-15,23,25-26,28,31-35,44-45H,5,8-13,16-22,24,41-43H2,1-4H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)/t26-,28-,31-,32-,33-,34+,35-/m0/s1
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Article
0.0600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50240339
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-5-g...)
Show SMILES CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C41H67N11O7/c1-24(2)21-31(39(58)59)50-37(56)33(41(3,4)5)51-35(54)30(22-25-23-47-27-14-8-7-13-26(25)27)49-36(55)32-17-12-20-52(32)38(57)29(15-9-10-18-42)48-34(53)28(45-6)16-11-19-46-40(43)44/h7-8,13-14,23-24,28-33,45,47H,9-12,15-22,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,46)/t28-,29-,30-,31-,32-,33+/m0/s1
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0.0640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its binding affinity against Neurotensin Receptor after peripheral administration


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286864
PNG
((S)-2-{(S)-2-[(S)-2-({(R)-1-[5-Guanidino-2-(3-guan...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCNC(N)=N)CCCNC(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C38H61N11O6/c1-22(2)19-28(35(54)55)47-33(52)30(38(3,4)5)48-31(50)27(20-24-21-45-26-14-7-6-13-25(24)26)46-32(51)29-15-10-18-49(29)34(53)23(11-8-16-43-36(39)40)12-9-17-44-37(41)42/h6-7,13-14,21-23,27-30,45H,8-12,15-20H2,1-5H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)(H4,39,40,43)(H4,41,42,44)/t27-,28-,29+,30+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50366427
PNG
(CHEMBL1793865)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H66N8O7/c1-5-25(4)33(36(50)44-31(38(52)53)21-24(2)3)45-34(48)30(22-26-14-16-28(47)17-15-26)43-35(49)32-13-10-20-46(32)37(51)29(12-7-9-19-40)42-23-27(41)11-6-8-18-39/h14-17,24-25,27,29-33,42,47H,5-13,18-23,39-41H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t25-,27-,29-,30-,31-,32+,33-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286868
PNG
((1S,2S,4S)-2-{2-[(S)-2-({1-[6-Amino-2-(2,6-diamino...)
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](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C38H66N8O7/c1-24(2)21-30(37(52)53)44-35(50)32(38(3,4)5)45-33(48)29(22-25-14-16-27(47)17-15-25)43-34(49)31-13-10-20-46(31)36(51)28(12-7-9-19-40)42-23-26(41)11-6-8-18-39/h14-17,24,26,28-32,42,47H,6-13,18-23,39-41H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t26-,28-,29-,30-,31+,32+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50240845
PNG
((S)-2-{(2S,3R)-2-[(S)-2-({(S)-1-[(S)-2-((S)-2-Amin...)
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](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25+,26+,27+,28+,29+,30+/m1/s1
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0.520n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286866
PNG
(2-{2-[(S)-2-({1-[(S)-6-Amino-2-((S)-2,6-diamino-he...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C40H67N9O6/c1-25(2)21-32(39(54)55)47-37(52)34(40(3,4)5)48-35(50)31(22-26-23-44-29-15-7-6-14-28(26)29)46-36(51)33-17-12-20-49(33)38(53)30(16-9-11-19-42)45-24-27(43)13-8-10-18-41/h6-7,14-15,23,25,27,30-34,44-45H,8-13,16-22,24,41-43H2,1-5H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)/t27-,30-,31-,32-,33+,34+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286861
PNG
((S)-2-{(S)-2-[(S)-2-({(R)-1-[6-Amino-2-(4-amino-bu...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCCN)CCCCN)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C38H61N7O6/c1-24(2)21-30(37(50)51)43-35(48)32(38(3,4)5)44-33(46)29(22-26-23-41-28-16-7-6-15-27(26)28)42-34(47)31-17-12-20-45(31)36(49)25(13-8-10-18-39)14-9-11-19-40/h6-7,15-16,23-25,29-32,41H,8-14,17-22,39-40H2,1-5H3,(H,42,47)(H,43,48)(H,44,46)(H,50,51)/t29-,30-,31+,32+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286863
PNG
((S)-2-{(S)-2-[(S)-2-({(R)-1-[5-Amino-2-(3-amino-pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCN)CCCN)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C36H57N7O6/c1-22(2)19-28(35(48)49)41-33(46)30(36(3,4)5)42-31(44)27(20-24-21-39-26-14-7-6-13-25(24)26)40-32(45)29-15-10-18-43(29)34(47)23(11-8-16-37)12-9-17-38/h6-7,13-14,21-23,27-30,39H,8-12,15-20,37-38H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)(H,48,49)/t27-,28-,29+,30+/m0/s1
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286865
PNG
((S)-2-{(S)-2-[(S)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCNC(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C40H67N11O6/c1-24(2)20-31(38(56)57)49-36(54)33(40(3,4)5)50-34(52)30(21-25-22-46-28-14-7-6-13-27(25)28)48-35(53)32-16-11-19-51(32)37(55)29(15-8-9-17-41)47-23-26(42)12-10-18-45-39(43)44/h6-7,13-14,22,24,26,29-33,46-47H,8-12,15-21,23,41-42H2,1-5H3,(H,48,53)(H,49,54)(H,50,52)(H,56,57)(H4,43,44,45)/t26-,29-,30-,31-,32+,33+/m0/s1
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286867
PNG
((S)-2-{(S)-2-[(S)-2-({(R)-1-[(S)-6-Amino-2-(6-amin...)
Show SMILES CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NCCCCCCN)C(C)(C)C
Show InChI InChI=1S/C42H70N8O6/c1-7-56-41(55)34(25-28(2)3)48-39(53)36(42(4,5)6)49-37(51)33(26-29-27-46-31-18-11-10-17-30(29)31)47-38(52)35-20-16-24-50(35)40(54)32(19-12-14-22-44)45-23-15-9-8-13-21-43/h10-11,17-18,27-28,32-36,45-46H,7-9,12-16,19-26,43-44H2,1-6H3,(H,47,52)(H,48,53)(H,49,51)/t32-,33-,34-,35+,36+/m0/s1
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286869
PNG
((S)-2-{(S)-2-[(S)-2-({(R)-1-[(S)-6-Amino-2-((S)-2,...)
Show SMILES CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C
Show InChI InChI=1S/C42H71N9O6/c1-7-57-41(56)34(23-27(2)3)49-39(54)36(42(4,5)6)50-37(52)33(24-28-25-46-31-17-9-8-16-30(28)31)48-38(53)35-19-14-22-51(35)40(55)32(18-11-13-21-44)47-26-29(45)15-10-12-20-43/h8-9,16-17,25,27,29,32-36,46-47H,7,10-15,18-24,26,43-45H2,1-6H3,(H,48,53)(H,49,54)(H,50,52)/t29-,32-,33-,34-,35+,36+/m0/s1
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31n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286858
PNG
((S)-2-{(S)-2-[(S)-2-{[(S)-1-((S)-2,6-Diamino-hexan...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H53N7O6/c1-20(2)17-26(33(46)47)39-31(44)28(34(3,4)5)40-29(42)25(18-21-19-37-24-13-7-6-11-22(21)24)38-30(43)27-14-10-16-41(27)32(45)23(36)12-8-9-15-35/h6-7,11,13,19-20,23,25-28,37H,8-10,12,14-18,35-36H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)(H,46,47)/t23-,25-,26-,27-,28+/m0/s1
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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50286862
PNG
((S)-2-{(S)-2-[(S)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCNC(N)=N)C(C)(C)C
Show InChI InChI=1S/C42H71N11O6/c1-7-59-40(58)33(22-26(2)3)51-38(56)35(42(4,5)6)52-36(54)32(23-27-24-48-30-16-9-8-15-29(27)30)50-37(55)34-18-13-21-53(34)39(57)31(17-10-11-19-43)49-25-28(44)14-12-20-47-41(45)46/h8-9,15-16,24,26,28,31-35,48-49H,7,10-14,17-23,25,43-44H2,1-6H3,(H,50,55)(H,51,56)(H,52,54)(H4,45,46,47)/t28-,31-,32-,33-,34+,35+/m0/s1
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437n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Neurotensin Receptor


Bioorg Med Chem Lett 5: 997-1002 (1995)


Article DOI: 10.1016/0960-894X(95)00155-M
BindingDB Entry DOI: 10.7270/Q2GQ6Z76
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%