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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 5 (MC5R)' and Ligand = 'BDBM50389782'   
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 5 (MC5R)


(Homo sapiens (Human))
BDBM50389782
PNG
(CHEMBL2070374)
Show SMILES CCCC[C@H](NC(=O)[C@H](CNC(=O)CN(CC(O)=O)CC(O)=O)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:45.48,36.42,88.89,138.148,127.131,116.120,98.152,wD:26.33,8.22,4.4,102.104,140.145,(43.48,-56.24,;44.27,-54.92,;43.52,-53.57,;44.32,-52.25,;43.57,-50.9,;42.03,-50.9,;41.29,-49.51,;42.07,-48.21,;39.75,-49.51,;38.96,-50.82,;39.7,-52.17,;38.91,-53.49,;39.65,-54.84,;37.37,-53.49,;36.57,-54.78,;35.03,-54.78,;34.29,-53.4,;35.08,-52.08,;32.75,-53.4,;37.32,-56.13,;36.52,-57.45,;34.98,-57.45,;37.27,-58.8,;39,-48.16,;39.79,-46.84,;41.33,-46.84,;39.04,-45.49,;37.5,-45.49,;36.71,-46.79,;37.31,-48.2,;36.15,-49.22,;34.83,-48.43,;35.17,-46.93,;39.83,-44.17,;39.08,-42.82,;37.54,-42.82,;39.87,-41.51,;41.41,-41.51,;42.21,-40.23,;43.74,-40.23,;44.49,-41.58,;44.54,-38.92,;39.12,-40.16,;39.91,-38.84,;41.46,-38.84,;39.17,-37.5,;39.96,-36.17,;41.5,-36.17,;37.63,-37.5,;36.88,-36.12,;37.67,-34.8,;35.34,-36.12,;34.59,-34.75,;35.39,-33.43,;36.93,-33.43,;34.64,-32.08,;35.43,-30.76,;36.97,-30.76,;37.72,-32.14,;39.26,-32.14,;40.01,-33.51,;41.54,-33.51,;42.34,-32.24,;43.88,-32.24,;44.62,-33.59,;44.67,-30.92,;46.21,-30.92,;46.96,-32.3,;48.5,-32.3,;49.24,-33.67,;50.78,-33.67,;51.53,-35.05,;53.07,-35.05,;53.82,-36.42,;55.36,-36.42,;56.15,-35.13,;55.4,-33.78,;56.2,-32.46,;55.45,-31.11,;56.24,-29.79,;55.5,-28.45,;53.96,-28.26,;53.67,-26.76,;55.01,-26,;56.15,-27.06,;44.36,-49.58,;43.61,-48.24,;45.91,-49.58,;46.69,-48.29,;46.12,-46.86,;47.15,-45.23,;47.15,-36.92,;46.06,-35.83,;69.1,-36.92,;69.1,-42.07,;67.73,-42.82,;67.73,-44.36,;66.37,-45.11,;66.37,-46.65,;65.02,-47.4,;63.7,-46.61,;63.7,-45.07,;62.36,-47.36,;62.36,-48.9,;63.65,-49.69,;65.06,-49.08,;66.08,-50.24,;65.29,-51.56,;65.75,-53.03,;64.7,-54.17,;63.2,-53.83,;62.75,-52.35,;63.79,-51.22,;61.03,-46.57,;59.69,-47.32,;59.69,-48.86,;58.36,-46.54,;58.36,-44.99,;59.73,-44.24,;59.73,-42.7,;61.12,-41.95,;61.12,-40.42,;59.8,-39.63,;62.46,-39.66,;57.02,-47.28,;55.69,-46.5,;55.69,-44.96,;54.35,-47.24,;54.35,-48.79,;55.65,-49.58,;57,-48.82,;58.32,-49.61,;58.32,-51.15,;56.95,-51.9,;55.65,-51.11,;53.03,-46.45,;51.69,-47.21,;51.69,-48.74,;50.37,-46.42,;50.47,-44.86,;48.83,-44.51,;48.15,-42.98,;47.98,-45.95,;49.09,-47.22,;48.22,-48.5,;48.89,-49.88,;67.69,-47.44,;69.03,-46.69,;67.69,-48.98,)|
Show InChI InChI=1S/C96H146N28O25/c1-2-3-28-66(86(138)114-69-35-37-79(129)102-38-23-22-30-65(85(98)137)110-90(142)71(45-60-48-105-64-29-21-20-27-63(60)64)115-87(139)67(31-24-39-104-96(99)100)111-89(141)70(44-59-25-16-15-17-26-59)117-94(146)75-47-62(126)52-124(75)95(69)147)112-92(144)73(50-106-81(131)53-123(54-83(133)134)55-84(135)136)118-91(143)72(46-61-49-101-58-108-61)116-88(140)68(34-36-76(97)127)113-93(145)74(56-125)109-80(130)51-107-82(132)57-149-43-42-148-41-40-103-78(128)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-77-119-121-122-120-77/h15-17,20-21,25-27,29,48-49,58,62,65-75,105,125-126H,2-14,18-19,22-24,28,30-47,50-57H2,1H3,(H2,97,127)(H2,98,137)(H,101,108)(H,102,129)(H,103,128)(H,106,131)(H,107,132)(H,109,130)(H,110,142)(H,111,141)(H,112,144)(H,113,145)(H,114,138)(H,115,139)(H,116,140)(H,117,146)(H,118,143)(H,133,134)(H,135,136)(H4,99,100,104)(H,119,120,121,122)/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
13n/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 human MC5 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