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BDBM50048908 CHEMBL415788

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Key: InChIKey=DQDBCHHEIKQPJD-ODKJCKIQSA-N

Data: 4 KI  3 IC50  6 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50048908   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dopamine receptor D2L/neurotensin receptor NTS1


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



University of Regensburg

Curated by ChEMBL


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


J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
0.240n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by scintillation counting


Bioorg Med Chem 25: 350-359 (2017)


Article DOI: 10.1016/j.bmc.2016.10.039
BindingDB Entry DOI: 10.7270/Q2DR2XG4
More data for this
Ligand-Target Pair
Neurotensin receptor


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



University of Regensburg

Curated by ChEMBL


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


J Med Chem 59: 1925-45 (2016)


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


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



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [leucine-3H]NT (8 to 13 residues) from human NTS2 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting


Bioorg Med Chem 25: 350-359 (2017)


Article DOI: 10.1016/j.bmc.2016.10.039
BindingDB Entry DOI: 10.7270/Q2DR2XG4
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
n/an/a 0.820n/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive r...


J Med Chem 58: 7785-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00841
BindingDB Entry DOI: 10.7270/Q2MW2JZ3
More data for this
Ligand-Target Pair
Neurotensin receptor


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
n/an/a 7.5n/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive ...


J Med Chem 58: 7785-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00841
BindingDB Entry DOI: 10.7270/Q2MW2JZ3
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
n/an/an/an/a 1.30n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracellular Ca2+ mobilization by fura-2 dye-based spectrofluorimetric analy...


J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
n/an/a 0.407n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


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


J Med Chem 59: 1925-45 (2016)


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


(Rattus norvegicus)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
n/an/an/an/a 1.30n/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Agonist activity at human NTS1 in Sprague-Dawley rat ileum assessed as inhibition of carbachol-induced contraction


J Med Chem 58: 7785-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00841
BindingDB Entry DOI: 10.7270/Q2MW2JZ3
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing hNTS1-GFP10/RlucII-beta-arrestin 2 assessed as beta-arrestin2 recruitm...


J Med Chem 58: 7785-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00841
BindingDB Entry DOI: 10.7270/Q2MW2JZ3
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing Galphaq-RlucII(121)/Gbeta1/GFP10-Ggamma1 assessed as Galpha-q stimulat...


J Med Chem 58: 7785-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00841
BindingDB Entry DOI: 10.7270/Q2MW2JZ3
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
n/an/an/an/a 4.20n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ l...


Bioorg Med Chem Lett 24: 3974-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.033
BindingDB Entry DOI: 10.7270/Q2ZP47RG
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50048908
PNG
(CHEMBL415788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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Article
PubMed
n/an/an/an/a 1.40n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracellular Ca2+ mobilization by fura-2 dye-based spectrofluorimetric analy...


J Med Chem 59: 1925-45 (2016)


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