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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 3' and Ligand = 'BDBM50389778'   
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


(Homo sapiens (Human))
BDBM50389778
PNG
(CHEMBL2070251)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O |r,wU:81.82,131.141,120.124,109.113,91.145,38.41,29.35,wD:4.4,95.97,133.138,19.26,8.15,(27.51,-14.26,;28.31,-12.94,;27.56,-11.59,;28.36,-10.27,;27.6,-8.92,;26.07,-8.9,;25.32,-7.56,;26.11,-6.23,;23.78,-7.53,;22.99,-8.85,;23.73,-10.19,;22.94,-11.51,;21.4,-11.48,;20.6,-12.8,;19.06,-12.77,;21.35,-14.15,;23.03,-6.18,;23.82,-4.86,;25.36,-4.89,;23.07,-3.52,;21.53,-3.49,;20.74,-4.81,;21.34,-6.23,;20.18,-7.24,;18.86,-6.45,;19.21,-4.95,;23.86,-2.2,;23.11,-.84,;21.58,-.82,;23.9,.47,;25.45,.44,;26.24,1.77,;27.78,1.74,;28.52,.4,;28.57,3.06,;23.16,1.82,;23.95,3.14,;25.49,3.11,;23.2,4.48,;23.99,5.81,;25.53,5.78,;21.66,4.51,;20.91,5.86,;21.7,7.18,;19.37,5.88,;18.62,7.23,;19.42,8.56,;20.96,8.53,;18.67,9.91,;19.47,11.23,;21.01,11.2,;21.75,9.85,;23.29,9.82,;24.04,8.47,;25.58,8.45,;26.37,9.76,;27.91,9.74,;28.66,8.4,;28.7,11.07,;30.24,11.03,;30.99,9.69,;32.53,9.65,;33.28,8.31,;34.82,8.29,;35.56,6.93,;37.1,6.9,;37.85,5.56,;39.39,5.53,;40.18,6.85,;39.44,8.2,;40.23,9.53,;39.48,10.87,;40.28,12.19,;39.53,13.54,;37.99,13.72,;37.71,15.22,;39.04,15.98,;40.18,14.92,;28.4,-7.61,;27.65,-6.26,;29.94,-7.63,;30.73,-6.31,;30.15,-4.88,;31.2,-3.25,;31.18,5.06,;30.09,6.14,;53.17,5.11,;53.13,-.09,;51.79,-.84,;51.76,-2.38,;50.42,-3.13,;50.4,-4.67,;49.05,-5.42,;47.73,-4.63,;47.75,-3.1,;46.39,-5.38,;46.36,-6.93,;47.68,-7.71,;49.1,-7.11,;50.12,-8.26,;49.33,-9.59,;49.78,-11.06,;48.73,-12.19,;47.23,-11.85,;46.78,-10.38,;47.82,-9.25,;45.06,-4.6,;43.72,-5.35,;43.7,-6.88,;42.39,-4.56,;42.42,-3.02,;43.76,-2.26,;43.79,-.73,;45.13,.02,;45.15,1.56,;43.83,2.35,;46.5,2.31,;41.05,-5.3,;39.73,-4.52,;39.75,-2.98,;38.39,-5.27,;38.36,-6.81,;39.68,-7.6,;41.03,-6.85,;42.35,-7.64,;42.32,-9.17,;40.99,-9.92,;39.67,-9.13,;37.07,-4.48,;35.72,-5.23,;35.69,-6.77,;34.4,-4.44,;34.5,-2.89,;32.86,-2.53,;32.18,-1,;32.01,-3.98,;33.12,-5.25,;32.26,-6.52,;32.92,-7.91,;51.72,-5.46,;53.07,-4.71,;51.7,-7,)|
Show InChI InChI=1S/C93H145N29O20/c1-2-3-29-65(83(132)114-69-37-39-78(127)101-40-23-22-31-64(81(95)130)109-87(136)71(48-59-51-105-63-30-21-20-28-62(59)63)115-84(133)67(33-25-42-104-93(98)99)111-86(135)70(47-58-26-16-15-17-27-58)117-90(139)74-50-61(124)54-122(74)91(69)140)110-82(131)66(32-24-41-103-92(96)97)112-88(137)72(49-60-52-100-57-107-60)116-85(134)68(36-38-75(94)125)113-89(138)73(55-123)108-79(128)53-106-80(129)56-142-46-45-141-44-43-102-77(126)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-76-118-120-121-119-76/h15-17,20-21,26-28,30,51-52,57,61,64-74,105,123-124H,2-14,18-19,22-25,29,31-50,53-56H2,1H3,(H2,94,125)(H2,95,130)(H,100,107)(H,101,127)(H,102,126)(H,106,129)(H,108,128)(H,109,136)(H,110,131)(H,111,135)(H,112,137)(H,113,138)(H,114,132)(H,115,133)(H,116,134)(H,117,139)(H4,96,97,103)(H4,98,99,104)(H,118,119,120,121)/t61-,64+,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
27n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin


J Med Chem 55: 1969-77 (2012)


Article DOI: 10.1021/jm201489a
BindingDB Entry DOI: 10.7270/Q2DN464P
More data for this
Ligand-Target Pair