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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 775.6
BDBM50537083

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Melanocortin receptor 5


(Mus musculus (Mouse))
BDBM50537083
PNG
(CHEMBL4550976)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C32H42IN9O6/c1-18(43)39-23(7-4-14-38-32(36)37)29(46)40-24(12-13-27(34)44)30(47)41-25(15-19-8-10-22(33)11-9-19)31(48)42-17-21-6-3-2-5-20(21)16-26(42)28(35)45/h2-3,5-6,8-11,23-26H,4,7,12-17H2,1H3,(H2,34,44)(H2,35,45)(H,39,43)(H,40,46)(H,41,47)(H4,36,37,38)/t23-,24-,25+,26+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.60n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cA...


J Med Chem 62: 2738-2749 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00053
BindingDB Entry DOI: 10.7270/Q2HT2SWG
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50537083
PNG
(CHEMBL4550976)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C32H42IN9O6/c1-18(43)39-23(7-4-14-38-32(36)37)29(46)40-24(12-13-27(34)44)30(47)41-25(15-19-8-10-22(33)11-9-19)31(48)42-17-21-6-3-2-5-20(21)16-26(42)28(35)45/h2-3,5-6,8-11,23-26H,4,7,12-17H2,1H3,(H2,34,44)(H2,35,45)(H,39,43)(H,40,46)(H,41,47)(H4,36,37,38)/t23-,24-,25+,26+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.30E+3n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP as...


J Med Chem 62: 2738-2749 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00053
BindingDB Entry DOI: 10.7270/Q2HT2SWG
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50537083
PNG
(CHEMBL4550976)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C32H42IN9O6/c1-18(43)39-23(7-4-14-38-32(36)37)29(46)40-24(12-13-27(34)44)30(47)41-25(15-19-8-10-22(33)11-9-19)31(48)42-17-21-6-3-2-5-20(21)16-26(42)28(35)45/h2-3,5-6,8-11,23-26H,4,7,12-17H2,1H3,(H2,34,44)(H2,35,45)(H,39,43)(H,40,46)(H,41,47)(H4,36,37,38)/t23-,24-,25+,26+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 15n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP as...


J Med Chem 62: 2738-2749 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00053
BindingDB Entry DOI: 10.7270/Q2HT2SWG
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Mus musculus)
BDBM50537083
PNG
(CHEMBL4550976)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C32H42IN9O6/c1-18(43)39-23(7-4-14-38-32(36)37)29(46)40-24(12-13-27(34)44)30(47)41-25(15-19-8-10-22(33)11-9-19)31(48)42-17-21-6-3-2-5-20(21)16-26(42)28(35)45/h2-3,5-6,8-11,23-26H,4,7,12-17H2,1H3,(H2,34,44)(H2,35,45)(H,39,43)(H,40,46)(H,41,47)(H4,36,37,38)/t23-,24-,25+,26+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 10n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cA...


J Med Chem 62: 2738-2749 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00053
BindingDB Entry DOI: 10.7270/Q2HT2SWG
More data for this
Ligand-Target Pair