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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 = 'BDBM50389777'   
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))
BDBM50389777
PNG
(CHEMBL2070250)
Show SMILES CCCC[C@H](NC(=O)[C@@H](N)CNC(=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:8.8,76.77,126.136,115.119,33.36,24.30,104.108,86.140,wD:128.133,4.4,14.21,90.92,(-10.32,-20.03,;-9.53,-18.71,;-10.27,-17.35,;-9.48,-16.03,;-10.23,-14.69,;-11.77,-14.66,;-12.52,-13.32,;-11.73,-12,;-14.06,-13.3,;-14.85,-14.62,;-14.8,-11.95,;-14.12,-10.33,;-13.32,-9.01,;-11.78,-9.04,;-14.06,-7.67,;-15.61,-7.64,;-16.4,-8.96,;-15.79,-10.38,;-16.95,-11.4,;-18.29,-10.61,;-17.93,-9.11,;-13.28,-6.35,;-14.03,-5,;-15.56,-4.97,;-13.23,-3.68,;-11.7,-3.71,;-10.89,-2.39,;-9.35,-2.41,;-8.61,-3.76,;-8.56,-1.09,;-13.98,-2.33,;-13.2,-1.01,;-11.64,-1.04,;-13.94,.33,;-13.15,1.65,;-11.61,1.63,;-15.48,.35,;-16.23,1.7,;-15.43,3.02,;-17.77,1.73,;-18.52,3.08,;-17.72,4.4,;-16.18,4.37,;-18.47,5.74,;-17.68,7.06,;-16.14,7.04,;-15.39,5.69,;-13.85,5.66,;-13.1,4.31,;-11.56,4.29,;-10.76,5.61,;-9.22,5.58,;-8.47,4.23,;-8.43,6.9,;-6.89,6.87,;-6.14,5.52,;-4.6,5.5,;-3.86,4.15,;-2.32,4.12,;-1.57,2.78,;-.03,2.75,;.72,1.4,;2.26,1.37,;3.05,2.69,;2.3,4.04,;3.1,5.36,;2.35,6.71,;3.14,8.04,;2.4,9.38,;.86,9.57,;.58,11.07,;1.91,11.82,;3.05,10.77,;-9.44,-13.37,;-10.18,-12.02,;-7.89,-13.39,;-7.11,-12.08,;-7.68,-10.65,;-6.64,-9.02,;-6.65,-.71,;-7.74,.38,;15.34,-.66,;15.3,-5.85,;13.96,-6.61,;13.93,-8.14,;12.59,-8.9,;12.57,-10.44,;11.22,-11.18,;9.9,-10.39,;9.92,-8.86,;8.56,-11.15,;8.53,-12.69,;9.85,-13.47,;11.27,-12.87,;12.28,-14.03,;11.49,-15.35,;11.95,-16.82,;10.9,-17.95,;9.4,-17.61,;8.95,-16.14,;9.99,-15.01,;7.23,-10.36,;5.89,-11.11,;5.86,-12.65,;4.56,-10.32,;4.59,-8.78,;5.93,-8.03,;5.96,-6.49,;7.29,-5.74,;7.32,-4.2,;6,-3.41,;8.67,-3.45,;3.22,-11.07,;1.9,-10.29,;1.92,-8.74,;.56,-11.03,;.53,-12.57,;1.85,-13.36,;3.2,-12.61,;4.52,-13.4,;4.49,-14.94,;3.16,-15.69,;1.83,-14.9,;-.77,-10.24,;-2.11,-10.99,;-2.14,-12.53,;-3.43,-10.2,;-3.33,-8.65,;-4.97,-8.29,;-5.65,-6.76,;-5.82,-9.74,;-4.71,-11.01,;-5.58,-12.29,;-4.91,-13.67,;13.89,-11.23,;15.24,-10.48,;13.87,-12.76,)|
Show InChI InChI=1S/C90H139N27O20/c1-2-3-28-64(82(128)109-67-35-37-76(122)97-38-23-22-30-63(79(93)125)105-86(132)69(45-57-48-100-62-29-21-20-27-60(57)62)110-83(129)65(31-24-39-99-90(94)95)107-85(131)68(44-56-25-16-15-17-26-56)112-88(134)72-47-59(119)52-117(72)89(67)135)106-80(126)61(91)50-102-81(127)70(46-58-49-96-55-103-58)111-84(130)66(34-36-73(92)120)108-87(133)71(53-118)104-77(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/h15-17,20-21,25-27,29,48-49,55,59,61,63-72,100,118-119H,2-14,18-19,22-24,28,30-47,50-54,91H2,1H3,(H2,92,120)(H2,93,125)(H,96,103)(H,97,122)(H,98,121)(H,101,124)(H,102,127)(H,104,123)(H,105,132)(H,106,126)(H,107,131)(H,108,133)(H,109,128)(H,110,129)(H,111,130)(H,112,134)(H4,94,95,99)(H,113,114,115,116)/t59-,61+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+/m1/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
40n/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