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BDBM50240844 (S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-4-methylpentanoic acid::(S)-2-{(2S,3R)-2-[(S)-2-({(S)-1-[(S)-2-((S)-2-Acetylamino-5-guanidino-pentanoylamino)-5-guanidino-pentanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid::(S)-2-{2-[(S)-2-({(S)-1-[(S)-2-((S)-2-Acetylamino-5-guanidino-pentanoylamino)-5-guanidino-pentanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(4-hydroxy-phenyl)-1-oxo-propylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid::CHEMBL344337

SMILES: [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O

InChI Key: InChIKey=ZUADVYNSAVMKLJ-CUICDERCSA-N

Data: 2 KI  1 IC50  1 EC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50240844   
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)
BDBM50240844
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-aceta...)
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(C)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C40H66N12O9/c1-6-23(4)32(36(58)50-30(38(60)61)20-22(2)3)51-34(56)29(21-25-13-15-26(54)16-14-25)49-35(57)31-12-9-19-52(31)37(59)28(11-8-18-46-40(43)44)48-33(55)27(47-24(5)53)10-7-17-45-39(41)42/h13-16,22-23,27-32,54H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H,60,61)(H4,41,42,45)(H4,43,44,46)/t23-,27+,28+,29+,30+,31+,32+/m1/s1
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PubMed
n/an/a 2.42n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(MOUSE)
BDBM50240844
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-aceta...)
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(C)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C40H66N12O9/c1-6-23(4)32(36(58)50-30(38(60)61)20-22(2)3)51-34(56)29(21-25-13-15-26(54)16-14-25)49-35(57)31-12-9-19-52(31)37(59)28(11-8-18-46-40(43)44)48-33(55)27(47-24(5)53)10-7-17-45-39(41)42/h13-16,22-23,27-32,54H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H,60,61)(H4,41,42,45)(H4,43,44,46)/t23-,27+,28+,29+,30+,31+,32+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)


Bioorg Med Chem Lett 3: 949-952 (1993)


Article DOI: 10.1016/S0960-894X(00)80698-8
BindingDB Entry DOI: 10.7270/Q2CJ8DDX
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50240844
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-aceta...)
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(C)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C40H66N12O9/c1-6-23(4)32(36(58)50-30(38(60)61)20-22(2)3)51-34(56)29(21-25-13-15-26(54)16-14-25)49-35(57)31-12-9-19-52(31)37(59)28(11-8-18-46-40(43)44)48-33(55)27(47-24(5)53)10-7-17-45-39(41)42/h13-16,22-23,27-32,54H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H,60,61)(H4,41,42,45)(H4,43,44,46)/t23-,27+,28+,29+,30+,31+,32+/m1/s1
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1.81n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50240844
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-aceta...)
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(C)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C40H66N12O9/c1-6-23(4)32(36(58)50-30(38(60)61)20-22(2)3)51-34(56)29(21-25-13-15-26(54)16-14-25)49-35(57)31-12-9-19-52(31)37(59)28(11-8-18-46-40(43)44)48-33(55)27(47-24(5)53)10-7-17-45-39(41)42/h13-16,22-23,27-32,54H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H,60,61)(H4,41,42,45)(H4,43,44,46)/t23-,27+,28+,29+,30+,31+,32+/m1/s1
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n/an/an/an/a 1.89n/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair