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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50389785'   
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


(Homo sapiens (Human))
BDBM50389785
PNG
(CHEMBL2070373)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)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:36.42,27.33,82.83,132.142,121.125,110.114,92.146,wD:17.24,8.13,4.4,96.98,134.139,(7.36,-58.21,;8.15,-56.89,;7.4,-55.54,;8.2,-54.22,;7.45,-52.88,;5.91,-52.88,;5.17,-51.48,;5.95,-50.19,;3.63,-51.48,;2.84,-52.8,;3.58,-54.15,;2.79,-55.46,;1.25,-55.46,;3.53,-56.82,;2.88,-50.13,;3.67,-48.81,;5.21,-48.81,;2.92,-47.47,;1.38,-47.47,;.59,-48.76,;-.95,-48.9,;-1.29,-50.4,;.03,-51.2,;1.19,-50.19,;3.71,-46.15,;2.96,-44.8,;1.42,-44.8,;3.75,-43.48,;5.29,-43.48,;6.09,-42.21,;7.62,-42.21,;8.37,-43.56,;8.42,-40.89,;3,-42.13,;3.79,-40.81,;5.34,-40.81,;3.05,-39.47,;3.84,-38.15,;5.38,-38.15,;6.17,-36.85,;7.71,-36.85,;4.83,-36.07,;1.51,-39.47,;.76,-38.1,;1.55,-36.77,;-.79,-38.1,;-1.54,-36.72,;-.74,-35.4,;.81,-35.4,;-1.49,-34.06,;-.7,-32.74,;.85,-32.74,;1.6,-34.11,;3.14,-34.11,;3.89,-35.49,;5.42,-35.49,;6.22,-34.22,;7.76,-34.22,;8.5,-35.57,;8.55,-32.9,;10.09,-32.9,;10.84,-34.27,;12.38,-34.27,;13.12,-35.65,;14.66,-35.65,;15.41,-37.02,;16.95,-37.02,;17.7,-38.4,;19.24,-38.4,;20.03,-37.1,;19.28,-35.76,;20.08,-34.44,;19.33,-33.09,;20.12,-31.77,;19.38,-30.42,;17.84,-30.24,;17.55,-28.73,;18.89,-27.98,;20.03,-29.04,;8.24,-51.56,;7.49,-50.21,;9.79,-51.56,;10.57,-50.27,;10,-48.84,;11.03,-47.21,;11.03,-38.9,;9.94,-37.81,;32.98,-38.9,;32.98,-44.04,;31.61,-44.8,;31.61,-46.33,;30.25,-47.09,;30.25,-48.63,;28.9,-49.37,;27.58,-48.58,;27.58,-47.05,;26.24,-49.34,;26.24,-50.88,;27.53,-51.66,;28.94,-51.06,;29.96,-52.22,;29.17,-53.54,;29.63,-55.01,;28.58,-56.14,;27.08,-55.8,;26.63,-54.33,;27.67,-53.2,;24.91,-48.55,;23.57,-49.3,;23.57,-50.84,;22.24,-48.51,;22.24,-46.97,;23.61,-46.21,;23.61,-44.68,;25,-43.93,;25,-42.39,;23.68,-41.6,;26.34,-41.64,;20.9,-49.26,;19.57,-48.48,;19.57,-46.93,;18.23,-49.22,;18.23,-50.76,;19.53,-51.55,;20.88,-50.8,;22.2,-51.59,;22.2,-53.13,;20.83,-53.88,;19.53,-53.09,;16.91,-48.43,;15.57,-49.18,;15.57,-50.72,;14.25,-48.39,;14.35,-46.84,;12.71,-46.48,;12.03,-44.95,;11.86,-47.93,;12.97,-49.2,;12.1,-50.48,;12.77,-51.86,;31.57,-49.42,;32.91,-48.66,;31.57,-50.95,)|
Show InChI InChI=1S/C94H141N25O24/c1-2-3-28-65(84(132)111-70-34-38-77(122)99-42-23-22-30-64(83(95)131)106-90(138)72(49-59-52-102-63-29-21-20-27-62(59)63)112-85(133)66(31-24-43-101-94(96)97)108-89(137)71(48-58-25-16-15-17-26-58)114-92(140)74-51-61(120)55-119(74)93(70)141)107-87(135)68(36-40-81(127)128)110-91(139)73(50-60-53-98-57-104-60)113-88(136)69(37-41-82(129)130)109-86(134)67(35-39-80(125)126)105-78(123)54-103-79(124)56-143-47-46-142-45-44-100-76(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-75-115-117-118-116-75/h15-17,20-21,25-27,29,52-53,57,61,64-74,102,120H,2-14,18-19,22-24,28,30-51,54-56H2,1H3,(H2,95,131)(H,98,104)(H,99,122)(H,100,121)(H,103,124)(H,105,123)(H,106,138)(H,107,135)(H,108,137)(H,109,134)(H,110,139)(H,111,132)(H,112,133)(H,113,136)(H,114,140)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,101)(H,115,116,117,118)/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7.80n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting 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