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BDBM50080581 CHEMBL3422429

SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O

InChI Key: InChIKey=REKSTTUGBVDPCU-NMWYLBSUNA-N

Data: 4 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 = 50080581   
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
Melanocortin receptor 5 (MC5R)


(Mus musculus (Mouse))
BDBM50080581
PNG
(CHEMBL3422429)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O |r|
Show InChI InChI=1/C39H44IN9O5S/c1-22(50)46-33(18-24-20-45-29-9-4-2-7-27(24)29)38(54)49-32(17-23-12-14-26(40)15-13-23)37(53)47-30(10-6-16-44-39(42)43)36(52)48-31(35(41)51)19-25-21-55-34-11-5-3-8-28(25)34/h2-5,7-9,11-15,20-21,30-33,45H,6,10,16-19H2,1H3,(H2,41,51)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,42,43,44)/t30-,31-,32+,33-/s2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.37E+4n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay


ACS Med Chem Lett 6: 123-7 (2015)


Article DOI: 10.1021/ml500340z
BindingDB Entry DOI: 10.7270/Q2NC62W2
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50080581
PNG
(CHEMBL3422429)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O |r|
Show InChI InChI=1/C39H44IN9O5S/c1-22(50)46-33(18-24-20-45-29-9-4-2-7-27(24)29)38(54)49-32(17-23-12-14-26(40)15-13-23)37(53)47-30(10-6-16-44-39(42)43)36(52)48-31(35(41)51)19-25-21-55-34-11-5-3-8-28(25)34/h2-5,7-9,11-15,20-21,30-33,45H,6,10,16-19H2,1H3,(H2,41,51)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,42,43,44)/t30-,31-,32+,33-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay


ACS Med Chem Lett 6: 123-7 (2015)


Article DOI: 10.1021/ml500340z
BindingDB Entry DOI: 10.7270/Q2NC62W2
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50080581
PNG
(CHEMBL3422429)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O |r|
Show InChI InChI=1/C39H44IN9O5S/c1-22(50)46-33(18-24-20-45-29-9-4-2-7-27(24)29)38(54)49-32(17-23-12-14-26(40)15-13-23)37(53)47-30(10-6-16-44-39(42)43)36(52)48-31(35(41)51)19-25-21-55-34-11-5-3-8-28(25)34/h2-5,7-9,11-15,20-21,30-33,45H,6,10,16-19H2,1H3,(H2,41,51)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,42,43,44)/t30-,31-,32+,33-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay


ACS Med Chem Lett 6: 123-7 (2015)


Article DOI: 10.1021/ml500340z
BindingDB Entry DOI: 10.7270/Q2NC62W2
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50080581
PNG
(CHEMBL3422429)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O |r|
Show InChI InChI=1/C39H44IN9O5S/c1-22(50)46-33(18-24-20-45-29-9-4-2-7-27(24)29)38(54)49-32(17-23-12-14-26(40)15-13-23)37(53)47-30(10-6-16-44-39(42)43)36(52)48-31(35(41)51)19-25-21-55-34-11-5-3-8-28(25)34/h2-5,7-9,11-15,20-21,30-33,45H,6,10,16-19H2,1H3,(H2,41,51)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,42,43,44)/t30-,31-,32+,33-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 8.30E+3n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay


ACS Med Chem Lett 6: 123-7 (2015)


Article DOI: 10.1021/ml500340z
BindingDB Entry DOI: 10.7270/Q2NC62W2
More data for this
Ligand-Target Pair