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BDBM50045511 CHEMBL3314228

SMILES: CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

InChI Key: InChIKey=OQYKQZMXBNQVCH-LNVKBUNQNA-N

Data: 2 KI  2 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 4 hits for monomerid = 50045511   
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
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50045511
PNG
(CHEMBL3314228)
Show SMILES CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C61H81N17O13/c1-33(2)26-45(54(85)70-43(16-11-23-67-60(64)65-5)53(84)71-44(52(63)83)30-39-32-68-42-15-10-9-14-41(39)42)75-61(91)78-77-58(89)48(27-36-12-7-6-8-13-36)74-59(90)51(34(3)79)76-57(88)49(31-50(62)82)73-56(87)47(29-38-21-24-66-25-22-38)72-55(86)46(69-35(4)80)28-37-17-19-40(81)20-18-37/h6-10,12-15,17-22,24-25,32-34,43-49,51,68,79,81H,11,16,23,26-31H2,1-5H3,(H2,62,82)(H2,63,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,64,65,67)(H2,75,78,91)/t34-,43+,44+,45+,46-,47-,48+,49+,51+/s2
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UniChem
Article
PubMed
0.0890n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of radioligand from human KISS1R transfected in CHO cells


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50045511
PNG
(CHEMBL3314228)
Show SMILES CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C61H81N17O13/c1-33(2)26-45(54(85)70-43(16-11-23-67-60(64)65-5)53(84)71-44(52(63)83)30-39-32-68-42-15-10-9-14-41(39)42)75-61(91)78-77-58(89)48(27-36-12-7-6-8-13-36)74-59(90)51(34(3)79)76-57(88)49(31-50(62)82)73-56(87)47(29-38-21-24-66-25-22-38)72-55(86)46(69-35(4)80)28-37-17-19-40(81)20-18-37/h6-10,12-15,17-22,24-25,32-34,43-49,51,68,79,81H,11,16,23,26-31H2,1-5H3,(H2,62,82)(H2,63,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,64,65,67)(H2,75,78,91)/t34-,43+,44+,45+,46-,47-,48+,49+,51+/s2
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PC sid
UniChem
Article
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0.170n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of radioligand from rat KISS1R transfected in CHO cells


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50045511
PNG
(CHEMBL3314228)
Show SMILES CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C61H81N17O13/c1-33(2)26-45(54(85)70-43(16-11-23-67-60(64)65-5)53(84)71-44(52(63)83)30-39-32-68-42-15-10-9-14-41(39)42)75-61(91)78-77-58(89)48(27-36-12-7-6-8-13-36)74-59(90)51(34(3)79)76-57(88)49(31-50(62)82)73-56(87)47(29-38-21-24-66-25-22-38)72-55(86)46(69-35(4)80)28-37-17-19-40(81)20-18-37/h6-10,12-15,17-22,24-25,32-34,43-49,51,68,79,81H,11,16,23,26-31H2,1-5H3,(H2,62,82)(H2,63,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,64,65,67)(H2,75,78,91)/t34-,43+,44+,45+,46-,47-,48+,49+,51+/s2
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UniChem
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n/an/an/an/a 0.75n/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50045511
PNG
(CHEMBL3314228)
Show SMILES CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C61H81N17O13/c1-33(2)26-45(54(85)70-43(16-11-23-67-60(64)65-5)53(84)71-44(52(63)83)30-39-32-68-42-15-10-9-14-41(39)42)75-61(91)78-77-58(89)48(27-36-12-7-6-8-13-36)74-59(90)51(34(3)79)76-57(88)49(31-50(62)82)73-56(87)47(29-38-21-24-66-25-22-38)72-55(86)46(69-35(4)80)28-37-17-19-40(81)20-18-37/h6-10,12-15,17-22,24-25,32-34,43-49,51,68,79,81H,11,16,23,26-31H2,1-5H3,(H2,62,82)(H2,63,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,64,65,67)(H2,75,78,91)/t34-,43+,44+,45+,46-,47-,48+,49+,51+/s2
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UniChem
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PubMed
n/an/an/an/a 4.10n/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair