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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 1' and Ligand = 'BDBM50339348'   
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 1


(Mus musculus)
BDBM50339348
PNG
((4R,7S,10S,13S,16S,19S,22R,25S,28R)-25-((1H-imidaz...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:27.29,13.13,1.0,68.72,49.52,wD:38.40,5.5,64.84,59.100,82.87,97.104,(5.98,2.25,;4.65,1.48,;3.32,2.25,;3.32,3.79,;4.65,4.56,;1.99,4.56,;.65,3.79,;.65,2.25,;1.99,1.48,;-.69,1.48,;1.99,6.1,;.65,6.86,;-.69,6.1,;.65,8.41,;1.99,9.18,;3.32,8.41,;3.48,6.87,;4.98,6.56,;5.75,7.89,;7.26,8.21,;7.73,9.67,;6.71,10.82,;5.2,10.49,;4.72,9.03,;-.69,9.18,;-2.02,8.41,;-2.02,6.86,;-3.35,9.18,;-3.35,10.71,;-4.68,11.49,;-6.01,10.71,;-7.34,11.49,;-7.34,13.03,;-6.01,13.79,;-8.68,13.79,;-4.68,8.41,;-4.68,6.86,;-3.35,6.1,;-6.01,6.1,;-7.34,6.86,;-8.68,6.1,;-10.02,6.86,;-11.35,6.1,;-11.35,4.56,;-10.02,3.79,;-8.68,4.56,;-6.01,4.56,;-4.68,3.79,;-3.35,4.56,;-4.68,2.25,;-6.02,1.49,;-7.35,2.27,;-8.77,1.66,;-9.79,2.81,;-9,4.14,;-7.5,3.8,;-3.35,1.47,;-3.36,-.07,;-2.03,-.85,;-4.7,-.84,;-4.71,-2.38,;-3.38,-3.16,;-.71,-3.02,;.64,-2.26,;1.97,-3.03,;3.32,-2.31,;4.63,-3.11,;4.6,-4.65,;5.98,-2.37,;7.3,-3.16,;8.64,-2.42,;9.97,-3.22,;11.31,-2.47,;11.35,-.94,;10.03,-.14,;8.68,-.88,;5.98,-.83,;4.65,-.06,;3.32,-.83,;1.96,-4.55,;.61,-5.3,;3.27,-5.35,;3.24,-6.89,;1.89,-7.63,;1.86,-9.17,;.51,-9.91,;.47,-11.45,;1.79,-12.25,;1.76,-13.79,;3.15,-11.5,;3.17,-9.96,;4.56,-7.69,;5.91,-6.95,;4.53,-9.23,;-6.03,-.06,;-7.37,-.83,;-8.7,-.04,;-7.38,-2.37,;-8.72,-3.13,;-6.05,-3.14,;-6.05,-4.69,;-7.39,-5.45,;-7.4,-6.99,;-6.07,-7.77,;-6.08,-9.31,;-4.73,-7,;-4.72,-5.46,)|
Show InChI InChI=1S/C72H87N19O14S2/c1-39-62(96)85-53(29-40-11-4-2-5-12-40)67(101)91-59(70(104)84-52(61(75)95)28-43-20-24-47(93)25-21-43)37-107-106-36-58(90-63(97)49(73)27-42-18-22-46(92)23-19-42)71(105)88-56(32-45-35-78-38-81-45)69(103)86-54(30-41-13-6-3-7-14-41)66(100)83-51(17-10-26-79-72(76)77)64(98)87-55(31-44-34-80-50-16-9-8-15-48(44)50)68(102)89-57(33-60(74)94)65(99)82-39/h2-9,11-16,18-25,34-35,38-39,49,51-59,80,92-93H,10,17,26-33,36-37,73H2,1H3,(H2,74,94)(H2,75,95)(H,78,81)(H,82,99)(H,83,100)(H,84,104)(H,85,96)(H,86,103)(H,87,98)(H,88,105)(H,89,102)(H,90,97)(H,91,101)(H4,76,77,79)/t39-,49-,51-,52-,53-,54+,55-,56-,57-,58-,59-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.300n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay


J Med Chem 56: 2747-63 (2013)


Article DOI: 10.1021/jm301253y
BindingDB Entry DOI: 10.7270/Q2NS0W8S
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50339348
PNG
((4R,7S,10S,13S,16S,19S,22R,25S,28R)-25-((1H-imidaz...)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:27.29,13.13,1.0,68.72,49.52,wD:38.40,5.5,64.84,59.100,82.87,97.104,(5.98,2.25,;4.65,1.48,;3.32,2.25,;3.32,3.79,;4.65,4.56,;1.99,4.56,;.65,3.79,;.65,2.25,;1.99,1.48,;-.69,1.48,;1.99,6.1,;.65,6.86,;-.69,6.1,;.65,8.41,;1.99,9.18,;3.32,8.41,;3.48,6.87,;4.98,6.56,;5.75,7.89,;7.26,8.21,;7.73,9.67,;6.71,10.82,;5.2,10.49,;4.72,9.03,;-.69,9.18,;-2.02,8.41,;-2.02,6.86,;-3.35,9.18,;-3.35,10.71,;-4.68,11.49,;-6.01,10.71,;-7.34,11.49,;-7.34,13.03,;-6.01,13.79,;-8.68,13.79,;-4.68,8.41,;-4.68,6.86,;-3.35,6.1,;-6.01,6.1,;-7.34,6.86,;-8.68,6.1,;-10.02,6.86,;-11.35,6.1,;-11.35,4.56,;-10.02,3.79,;-8.68,4.56,;-6.01,4.56,;-4.68,3.79,;-3.35,4.56,;-4.68,2.25,;-6.02,1.49,;-7.35,2.27,;-8.77,1.66,;-9.79,2.81,;-9,4.14,;-7.5,3.8,;-3.35,1.47,;-3.36,-.07,;-2.03,-.85,;-4.7,-.84,;-4.71,-2.38,;-3.38,-3.16,;-.71,-3.02,;.64,-2.26,;1.97,-3.03,;3.32,-2.31,;4.63,-3.11,;4.6,-4.65,;5.98,-2.37,;7.3,-3.16,;8.64,-2.42,;9.97,-3.22,;11.31,-2.47,;11.35,-.94,;10.03,-.14,;8.68,-.88,;5.98,-.83,;4.65,-.06,;3.32,-.83,;1.96,-4.55,;.61,-5.3,;3.27,-5.35,;3.24,-6.89,;1.89,-7.63,;1.86,-9.17,;.51,-9.91,;.47,-11.45,;1.79,-12.25,;1.76,-13.79,;3.15,-11.5,;3.17,-9.96,;4.56,-7.69,;5.91,-6.95,;4.53,-9.23,;-6.03,-.06,;-7.37,-.83,;-8.7,-.04,;-7.38,-2.37,;-8.72,-3.13,;-6.05,-3.14,;-6.05,-4.69,;-7.39,-5.45,;-7.4,-6.99,;-6.07,-7.77,;-6.08,-9.31,;-4.73,-7,;-4.72,-5.46,)|
Show InChI InChI=1S/C72H87N19O14S2/c1-39-62(96)85-53(29-40-11-4-2-5-12-40)67(101)91-59(70(104)84-52(61(75)95)28-43-20-24-47(93)25-21-43)37-107-106-36-58(90-63(97)49(73)27-42-18-22-46(92)23-19-42)71(105)88-56(32-45-35-78-38-81-45)69(103)86-54(30-41-13-6-3-7-14-41)66(100)83-51(17-10-26-79-72(76)77)64(98)87-55(31-44-34-80-50-16-9-8-15-48(44)50)68(102)89-57(33-60(74)94)65(99)82-39/h2-9,11-16,18-25,34-35,38-39,49,51-59,80,92-93H,10,17,26-33,36-37,73H2,1H3,(H2,74,94)(H2,75,95)(H,78,81)(H,82,99)(H,83,100)(H,84,104)(H,85,96)(H,86,103)(H,87,98)(H,88,105)(H,89,102)(H,90,97)(H,91,101)(H4,76,77,79)/t39-,49-,51-,52-,53-,54+,55-,56-,57-,58-,59-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.350n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin 1 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay


J Med Chem 54: 1379-90 (2011)


Article DOI: 10.1021/jm101425m
BindingDB Entry DOI: 10.7270/Q2FB537C
More data for this
Ligand-Target Pair