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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 = 'BDBM50389776'   
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))
BDBM50389776
PNG
(CHEMBL2070249)
Show SMILES CCCC[C@H](NC(=O)[C@H](CN)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:76.77,126.136,115.119,104.108,86.140,33.36,24.30,wD:8.10,4.4,90.92,128.133,14.21,(31.22,-50.1,;32.02,-48.78,;31.27,-47.43,;32.07,-46.11,;31.31,-44.76,;29.78,-44.74,;29.03,-43.4,;29.82,-42.07,;27.49,-43.37,;26.7,-44.69,;25.15,-44.66,;26.74,-42.02,;27.53,-40.7,;29.07,-40.73,;26.78,-39.36,;25.24,-39.33,;24.45,-40.65,;25.05,-42.07,;23.89,-43.08,;22.57,-42.29,;22.92,-40.79,;27.57,-38.04,;26.82,-36.68,;25.29,-36.66,;27.61,-35.37,;29.16,-35.4,;29.95,-34.07,;31.49,-34.1,;32.23,-35.44,;32.28,-32.78,;26.87,-34.02,;27.66,-32.7,;29.2,-32.73,;26.91,-31.36,;27.7,-30.03,;29.24,-30.06,;25.37,-31.33,;24.62,-29.98,;25.41,-28.66,;23.08,-29.96,;22.33,-28.61,;23.13,-27.29,;24.67,-27.32,;22.38,-25.94,;23.18,-24.62,;24.72,-24.65,;25.46,-26,;27,-26.03,;27.75,-27.37,;29.29,-27.4,;30.08,-26.08,;31.62,-26.11,;32.37,-27.45,;32.41,-24.79,;33.95,-24.81,;34.7,-26.16,;36.24,-26.19,;36.99,-27.54,;38.53,-27.56,;39.27,-28.91,;40.81,-28.94,;41.56,-30.28,;43.1,-30.31,;43.89,-28.99,;43.15,-27.64,;43.94,-26.33,;43.19,-24.98,;43.99,-23.66,;43.24,-22.31,;41.7,-22.12,;41.42,-20.62,;42.75,-19.86,;43.89,-20.93,;32.11,-43.45,;31.36,-42.1,;33.65,-43.47,;34.44,-42.15,;33.86,-40.72,;34.91,-39.09,;34.89,-30.78,;33.8,-29.7,;56.88,-30.73,;56.84,-35.93,;55.5,-36.68,;55.47,-38.22,;54.13,-38.97,;54.11,-40.51,;52.76,-41.26,;51.44,-40.47,;51.46,-38.94,;50.1,-41.22,;50.07,-42.77,;51.39,-43.55,;52.81,-42.95,;53.83,-44.1,;53.04,-45.43,;53.49,-46.9,;52.44,-48.03,;50.94,-47.69,;50.49,-46.22,;51.53,-45.09,;48.77,-40.44,;47.43,-41.19,;47.41,-42.72,;46.1,-40.4,;46.13,-38.86,;47.47,-38.1,;47.5,-36.57,;48.84,-35.82,;48.86,-34.28,;47.54,-33.49,;50.21,-33.53,;44.76,-41.14,;43.44,-40.36,;43.46,-38.82,;42.1,-41.11,;42.07,-42.65,;43.39,-43.44,;44.74,-42.69,;46.06,-43.48,;46.03,-45.01,;44.7,-45.76,;43.38,-44.97,;40.78,-40.32,;39.43,-41.07,;39.4,-42.61,;38.11,-40.28,;38.21,-38.73,;36.57,-38.37,;35.89,-36.84,;35.72,-39.82,;36.83,-41.09,;35.97,-42.36,;36.63,-43.75,;55.43,-41.3,;56.78,-40.55,;55.41,-42.84,)|
Show InChI InChI=1S/C90H139N27O20/c1-2-3-28-63(80(126)108-66-35-37-76(122)97-38-23-22-30-62(79(93)125)104-84(130)68(45-57-49-100-61-29-21-20-27-60(57)61)109-81(127)64(31-24-39-99-90(94)95)105-83(129)67(44-56-25-16-15-17-26-56)111-88(134)72-47-59(119)52-117(72)89(66)135)106-86(132)70(48-91)112-85(131)69(46-58-50-96-55-102-58)110-82(128)65(34-36-73(92)120)107-87(133)71(53-118)103-77(123)51-101-78(124)54-137-43-42-136-41-40-98-75(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-74-113-115-116-114-74/h15-17,20-21,25-27,29,49-50,55,59,62-72,100,118-119H,2-14,18-19,22-24,28,30-48,51-54,91H2,1H3,(H2,92,120)(H2,93,125)(H,96,102)(H,97,122)(H,98,121)(H,101,124)(H,103,123)(H,104,130)(H,105,129)(H,106,132)(H,107,133)(H,108,126)(H,109,127)(H,110,128)(H,111,134)(H,112,131)(H4,94,95,99)(H,113,114,115,116)/t59-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
10n/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