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BDBM50045501 CHEMBL3314218

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

InChI Key: InChIKey=GMPDKZHBWSZMLZ-VAVAZEJCNA-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 = 50045501   
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))
BDBM50045501
PNG
(CHEMBL3314218)
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](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C57H76N16O11/c1-32(2)25-44(53(81)66-42(15-10-22-63-56(60)61-4)51(79)67-43(48(59)76)29-37-30-64-41-14-9-8-13-39(37)41)71-57(84)73-72-55(83)46(27-34-11-6-5-7-12-34)69-54(82)47(31-74)70-49(77)33(3)65-52(80)45(28-36-20-23-62-24-21-36)68-50(78)40(58)26-35-16-18-38(75)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-47,64,74-75H,10,15,22,25-29,31,58H2,1-4H3,(H2,59,76)(H,65,80)(H,66,81)(H,67,79)(H,68,78)(H,69,82)(H,70,77)(H,72,83)(H3,60,61,63)(H2,71,73,84)/t33-,40+,42-,43-,44-,45+,46-,47-/s2
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PC cid
PC sid
UniChem
Article
PubMed
0.200n/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)
BDBM50045501
PNG
(CHEMBL3314218)
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](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C57H76N16O11/c1-32(2)25-44(53(81)66-42(15-10-22-63-56(60)61-4)51(79)67-43(48(59)76)29-37-30-64-41-14-9-8-13-39(37)41)71-57(84)73-72-55(83)46(27-34-11-6-5-7-12-34)69-54(82)47(31-74)70-49(77)33(3)65-52(80)45(28-36-20-23-62-24-21-36)68-50(78)40(58)26-35-16-18-38(75)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-47,64,74-75H,10,15,22,25-29,31,58H2,1-4H3,(H2,59,76)(H,65,80)(H,66,81)(H,67,79)(H,68,78)(H,69,82)(H,70,77)(H,72,83)(H3,60,61,63)(H2,71,73,84)/t33-,40+,42-,43-,44-,45+,46-,47-/s2
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KEGG
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PC sid
UniChem
Article
PubMed
3.60n/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))
BDBM50045501
PNG
(CHEMBL3314218)
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](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C57H76N16O11/c1-32(2)25-44(53(81)66-42(15-10-22-63-56(60)61-4)51(79)67-43(48(59)76)29-37-30-64-41-14-9-8-13-39(37)41)71-57(84)73-72-55(83)46(27-34-11-6-5-7-12-34)69-54(82)47(31-74)70-49(77)33(3)65-52(80)45(28-36-20-23-62-24-21-36)68-50(78)40(58)26-35-16-18-38(75)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-47,64,74-75H,10,15,22,25-29,31,58H2,1-4H3,(H2,59,76)(H,65,80)(H,66,81)(H,67,79)(H,68,78)(H,69,82)(H,70,77)(H,72,83)(H3,60,61,63)(H2,71,73,84)/t33-,40+,42-,43-,44-,45+,46-,47-/s2
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UniChem
Article
PubMed
n/an/an/an/a 0.700n/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)
BDBM50045501
PNG
(CHEMBL3314218)
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](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C57H76N16O11/c1-32(2)25-44(53(81)66-42(15-10-22-63-56(60)61-4)51(79)67-43(48(59)76)29-37-30-64-41-14-9-8-13-39(37)41)71-57(84)73-72-55(83)46(27-34-11-6-5-7-12-34)69-54(82)47(31-74)70-49(77)33(3)65-52(80)45(28-36-20-23-62-24-21-36)68-50(78)40(58)26-35-16-18-38(75)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-47,64,74-75H,10,15,22,25-29,31,58H2,1-4H3,(H2,59,76)(H,65,80)(H,66,81)(H,67,79)(H,68,78)(H,69,82)(H,70,77)(H,72,83)(H3,60,61,63)(H2,71,73,84)/t33-,40+,42-,43-,44-,45+,46-,47-/s2
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PC sid
UniChem
Article
PubMed
n/an/an/an/a 9.30n/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