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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50339347'   
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 4


(Mus musculus)
BDBM50339347
PNG
((S)-cis-(2S,5S,8S,11S,14R,19R,22S,25R,28S,31S)-22-...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:1.0,37.38,46.49,67.109,72.93,wD:13.13,5.5,76.81,57.61,26.28,90.96,105.113,(15.52,-30.42,;16.84,-29.65,;18.15,-30.42,;18.16,-31.93,;16.84,-32.7,;19.48,-32.7,;20.79,-31.94,;20.79,-30.41,;19.47,-29.65,;22.11,-29.64,;19.49,-34.23,;20.81,-34.97,;22.13,-34.2,;20.82,-36.51,;22.33,-36.74,;22.88,-38.16,;22.06,-39.45,;23.03,-40.63,;24.45,-40.08,;25.81,-40.76,;27.09,-39.93,;26.99,-38.4,;25.64,-37.72,;24.36,-38.55,;19.51,-37.28,;18.15,-36.56,;16.86,-37.39,;16.79,-35.85,;15.42,-35.09,;15.4,-33.53,;14.04,-32.76,;12.69,-33.55,;11.33,-32.79,;12.71,-35.12,;15.51,-36.68,;14.22,-37.5,;12.87,-36.8,;14.3,-39.04,;15.65,-39.74,;16.93,-38.91,;18.27,-39.62,;19.57,-38.81,;20.95,-39.55,;13.01,-39.86,;11.62,-39.15,;11.54,-37.59,;10.29,-39.98,;10.26,-41.55,;11.63,-42.31,;11.65,-43.87,;13.01,-44.64,;14.35,-43.84,;14.33,-42.26,;12.96,-41.51,;8.9,-39.25,;7.6,-40.13,;7.65,-41.7,;6.28,-39.33,;5.04,-40.22,;5.02,-41.75,;3.78,-42.63,;4.23,-44.09,;5.75,-44.1,;6.24,-42.65,;6.3,-37.8,;4.99,-37.01,;3.65,-37.75,;5.02,-35.46,;6.41,-34.73,;6.47,-33.17,;14.32,-29.68,;14.29,-28.11,;12.92,-27.35,;12.89,-25.82,;14.2,-25.03,;14.21,-23.47,;15.5,-25.84,;16.81,-25.04,;16.77,-23.52,;15.43,-22.79,;15.39,-21.27,;16.7,-20.47,;18.04,-21.2,;18.07,-22.72,;15.51,-27.37,;16.83,-28.11,;18.11,-27.29,;11.58,-28.17,;11.61,-29.73,;10.21,-27.41,;8.86,-28.21,;7.5,-27.46,;7.46,-25.89,;8.81,-25.09,;8.78,-23.52,;7.41,-22.76,;7.38,-21.2,;6.06,-23.58,;6.1,-25.14,;8.89,-29.78,;10.26,-30.53,;7.56,-30.59,;3.69,-34.64,;3.74,-33.07,;5.11,-32.33,;2.41,-32.25,;2.45,-30.69,;1.02,-33,;-.31,-32.17,;-.25,-30.61,;-1.58,-29.79,;-2.96,-30.52,;-4.3,-29.71,;-3,-32.1,;-1.67,-32.92,)|
Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)90-56(29-43-11-4-2-5-12-43)70(106)96-62(74(110)89-55(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)92-58(32-49-35-83-41-86-49)72(108)91-57(30-44-13-6-3-7-14-44)71(107)95-60-37-113-40-65(101)97(36-48(88-73(60)109)15-10-26-84-77(81)82)63(31-47-34-85-54-17-9-8-16-52(47)54)76(112)93-59(33-64(79)100)69(105)87-42/h2-9,11-14,16-25,34-35,41-42,48,53,55-63,85,98-99H,10,15,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,105)(H,88,109)(H,89,110)(H,90,103)(H,91,108)(H,92,111)(H,93,112)(H,94,104)(H,95,107)(H,96,106)(H4,81,82,84)/t42-,48-,53-,55-,56-,57+,58-,59-,60+,61-,62-,63-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 190n/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 4


(Mus musculus)
BDBM50339347
PNG
((S)-cis-(2S,5S,8S,11S,14R,19R,22S,25R,28S,31S)-22-...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:1.0,37.38,46.49,67.109,72.93,wD:13.13,5.5,76.81,57.61,26.28,90.96,105.113,(15.52,-30.42,;16.84,-29.65,;18.15,-30.42,;18.16,-31.93,;16.84,-32.7,;19.48,-32.7,;20.79,-31.94,;20.79,-30.41,;19.47,-29.65,;22.11,-29.64,;19.49,-34.23,;20.81,-34.97,;22.13,-34.2,;20.82,-36.51,;22.33,-36.74,;22.88,-38.16,;22.06,-39.45,;23.03,-40.63,;24.45,-40.08,;25.81,-40.76,;27.09,-39.93,;26.99,-38.4,;25.64,-37.72,;24.36,-38.55,;19.51,-37.28,;18.15,-36.56,;16.86,-37.39,;16.79,-35.85,;15.42,-35.09,;15.4,-33.53,;14.04,-32.76,;12.69,-33.55,;11.33,-32.79,;12.71,-35.12,;15.51,-36.68,;14.22,-37.5,;12.87,-36.8,;14.3,-39.04,;15.65,-39.74,;16.93,-38.91,;18.27,-39.62,;19.57,-38.81,;20.95,-39.55,;13.01,-39.86,;11.62,-39.15,;11.54,-37.59,;10.29,-39.98,;10.26,-41.55,;11.63,-42.31,;11.65,-43.87,;13.01,-44.64,;14.35,-43.84,;14.33,-42.26,;12.96,-41.51,;8.9,-39.25,;7.6,-40.13,;7.65,-41.7,;6.28,-39.33,;5.04,-40.22,;5.02,-41.75,;3.78,-42.63,;4.23,-44.09,;5.75,-44.1,;6.24,-42.65,;6.3,-37.8,;4.99,-37.01,;3.65,-37.75,;5.02,-35.46,;6.41,-34.73,;6.47,-33.17,;14.32,-29.68,;14.29,-28.11,;12.92,-27.35,;12.89,-25.82,;14.2,-25.03,;14.21,-23.47,;15.5,-25.84,;16.81,-25.04,;16.77,-23.52,;15.43,-22.79,;15.39,-21.27,;16.7,-20.47,;18.04,-21.2,;18.07,-22.72,;15.51,-27.37,;16.83,-28.11,;18.11,-27.29,;11.58,-28.17,;11.61,-29.73,;10.21,-27.41,;8.86,-28.21,;7.5,-27.46,;7.46,-25.89,;8.81,-25.09,;8.78,-23.52,;7.41,-22.76,;7.38,-21.2,;6.06,-23.58,;6.1,-25.14,;8.89,-29.78,;10.26,-30.53,;7.56,-30.59,;3.69,-34.64,;3.74,-33.07,;5.11,-32.33,;2.41,-32.25,;2.45,-30.69,;1.02,-33,;-.31,-32.17,;-.25,-30.61,;-1.58,-29.79,;-2.96,-30.52,;-4.3,-29.71,;-3,-32.1,;-1.67,-32.92,)|
Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)90-56(29-43-11-4-2-5-12-43)70(106)96-62(74(110)89-55(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)92-58(32-49-35-83-41-86-49)72(108)91-57(30-44-13-6-3-7-14-44)71(107)95-60-37-113-40-65(101)97(36-48(88-73(60)109)15-10-26-84-77(81)82)63(31-47-34-85-54-17-9-8-16-52(47)54)76(112)93-59(33-64(79)100)69(105)87-42/h2-9,11-14,16-25,34-35,41-42,48,53,55-63,85,98-99H,10,15,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,105)(H,88,109)(H,89,110)(H,90,103)(H,91,108)(H,92,111)(H,93,112)(H,94,104)(H,95,107)(H,96,106)(H4,81,82,84)/t42-,48-,53-,55-,56-,57+,58-,59-,60+,61-,62-,63-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 780n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay


J Med Chem 54: 1379-90 (2011)


Article DOI: 10.1021/jm101425m
BindingDB Entry DOI: 10.7270/Q2FB537C
More data for this
Ligand-Target Pair