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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1550.7
BDBM50427686

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 3


(Mus musculus)
BDBM50427686
PNG
(CHEMBL2323797)
Show SMILES C[C@H]1CN2[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CSCC2=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H87N17O15S3/c1-40-34-91-61(29-46-32-79-52-16-10-9-15-50(46)52)74(106)87-57(31-62(76)94)67(99)82-41(2)65(97)84-54(27-42-11-5-3-6-12-42)68(100)90-60(72(104)83-53(64(77)96)26-45-19-23-49(93)24-20-45)37-109-108-36-59(88-66(98)51(75)25-44-17-21-48(92)22-18-44)73(105)86-56(30-47-33-78-39-80-47)70(102)85-55(28-43-13-7-4-8-14-43)69(101)89-58(71(103)81-40)35-107-38-63(91)95/h3-24,32-33,39-41,51,53-61,79,92-93H,25-31,34-38,75H2,1-2H3,(H2,76,94)(H2,77,96)(H,78,80)(H,81,103)(H,82,99)(H,83,104)(H,84,97)(H,85,102)(H,86,105)(H,87,106)(H,88,98)(H,89,101)(H,90,100)/t40-,41-,51-,53-,54-,55+,56-,57-,58+,59-,60-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 8.07E+3n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay


J Med Chem 56: 2747-63 (2013)


Article DOI: 10.1021/jm301253y
BindingDB Entry DOI: 10.7270/Q2NS0W8S
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50427686
PNG
(CHEMBL2323797)
Show SMILES C[C@H]1CN2[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CSCC2=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H87N17O15S3/c1-40-34-91-61(29-46-32-79-52-16-10-9-15-50(46)52)74(106)87-57(31-62(76)94)67(99)82-41(2)65(97)84-54(27-42-11-5-3-6-12-42)68(100)90-60(72(104)83-53(64(77)96)26-45-19-23-49(93)24-20-45)37-109-108-36-59(88-66(98)51(75)25-44-17-21-48(92)22-18-44)73(105)86-56(30-47-33-78-39-80-47)70(102)85-55(28-43-13-7-4-8-14-43)69(101)89-58(71(103)81-40)35-107-38-63(91)95/h3-24,32-33,39-41,51,53-61,79,92-93H,25-31,34-38,75H2,1-2H3,(H2,76,94)(H2,77,96)(H,78,80)(H,81,103)(H,82,99)(H,83,104)(H,84,97)(H,85,102)(H,86,105)(H,87,106)(H,88,98)(H,89,101)(H,90,100)/t40-,41-,51-,53-,54-,55+,56-,57-,58+,59-,60-,61-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30E+3n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay


J Med Chem 56: 2747-63 (2013)


Article DOI: 10.1021/jm301253y
BindingDB Entry DOI: 10.7270/Q2NS0W8S
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Mus musculus (Mouse))
BDBM50427686
PNG
(CHEMBL2323797)
Show SMILES C[C@H]1CN2[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CSCC2=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H87N17O15S3/c1-40-34-91-61(29-46-32-79-52-16-10-9-15-50(46)52)74(106)87-57(31-62(76)94)67(99)82-41(2)65(97)84-54(27-42-11-5-3-6-12-42)68(100)90-60(72(104)83-53(64(77)96)26-45-19-23-49(93)24-20-45)37-109-108-36-59(88-66(98)51(75)25-44-17-21-48(92)22-18-44)73(105)86-56(30-47-33-78-39-80-47)70(102)85-55(28-43-13-7-4-8-14-43)69(101)89-58(71(103)81-40)35-107-38-63(91)95/h3-24,32-33,39-41,51,53-61,79,92-93H,25-31,34-38,75H2,1-2H3,(H2,76,94)(H2,77,96)(H,78,80)(H,81,103)(H,82,99)(H,83,104)(H,84,97)(H,85,102)(H,86,105)(H,87,106)(H,88,98)(H,89,101)(H,90,100)/t40-,41-,51-,53-,54-,55+,56-,57-,58+,59-,60-,61-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 850n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay


J Med Chem 56: 2747-63 (2013)


Article DOI: 10.1021/jm301253y
BindingDB Entry DOI: 10.7270/Q2NS0W8S
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Mus musculus)
BDBM50427686
PNG
(CHEMBL2323797)
Show SMILES C[C@H]1CN2[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CSCC2=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H87N17O15S3/c1-40-34-91-61(29-46-32-79-52-16-10-9-15-50(46)52)74(106)87-57(31-62(76)94)67(99)82-41(2)65(97)84-54(27-42-11-5-3-6-12-42)68(100)90-60(72(104)83-53(64(77)96)26-45-19-23-49(93)24-20-45)37-109-108-36-59(88-66(98)51(75)25-44-17-21-48(92)22-18-44)73(105)86-56(30-47-33-78-39-80-47)70(102)85-55(28-43-13-7-4-8-14-43)69(101)89-58(71(103)81-40)35-107-38-63(91)95/h3-24,32-33,39-41,51,53-61,79,92-93H,25-31,34-38,75H2,1-2H3,(H2,76,94)(H2,77,96)(H,78,80)(H,81,103)(H,82,99)(H,83,104)(H,84,97)(H,85,102)(H,86,105)(H,87,106)(H,88,98)(H,89,101)(H,90,100)/t40-,41-,51-,53-,54-,55+,56-,57-,58+,59-,60-,61-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 19n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay


J Med Chem 56: 2747-63 (2013)


Article DOI: 10.1021/jm301253y
BindingDB Entry DOI: 10.7270/Q2NS0W8S
More data for this
Ligand-Target Pair