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Compile Data Set for Download or QSAR

Found 164 hits with Last Name = 'dickinson' and Initial = 'c'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.0269n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.131n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.545n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.679n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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6.31n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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32.4n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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62.3n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2cnc[nH]2)NC1=O)C(N)=O |r,wU:21.75,50.52,12.11,4.4,39.41,wD:25.25,61.64,(19.68,-11.7,;18.32,-10.97,;18.27,-9.43,;16.91,-8.71,;16.86,-7.17,;18.17,-6.36,;18.11,-4.82,;19.42,-4,;16.76,-4.09,;15.5,-6.44,;15.45,-4.9,;14.19,-7.26,;12.83,-6.53,;11.53,-7.35,;11.58,-8.88,;12.94,-9.61,;10.27,-9.7,;8.91,-8.97,;7.6,-9.79,;6.25,-9.06,;4.94,-9.87,;3.58,-9.15,;3.53,-7.61,;2.17,-6.88,;.86,-7.7,;2.12,-5.35,;.76,-4.62,;.71,-3.08,;1.93,-2.14,;1.41,-.69,;-.14,-.74,;-1.21,.35,;-2.69,-.02,;-3.1,-1.51,;-2.03,-2.6,;-.56,-2.22,;3.43,-4.53,;4.79,-5.26,;4.84,-6.8,;6.98,-5.22,;8.76,-4.36,;10.12,-5.08,;10.17,-6.62,;8.86,-7.43,;7.5,-6.71,;6.19,-7.52,;8.83,-5.93,;6.09,-4.44,;6.04,-2.9,;4.68,-2.18,;7.35,-2.09,;7.3,-.55,;5.94,.17,;5.89,1.71,;4.53,2.44,;3.23,1.62,;3.28,.07,;4.64,-.64,;8.71,-2.82,;10.02,-2,;9.96,-.46,;11.37,-2.73,;12.68,-1.91,;12.64,-.37,;13.86,.56,;13.35,2.01,;11.81,1.97,;11.37,.5,;11.42,-4.27,;12.78,-4.99,;14.09,-4.18,;2.27,-9.96,;.91,-9.24,;2.32,-11.5,)|
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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n/an/a 0.346n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50454555
PNG
(CHEMBL2115441)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |wU:30.30,66.69,4.4,44.46,25.25,wD:12.11,21.80,55.57,(-3.6,-3.27,;-2.8,-4.62,;-3.51,-6.01,;-2.66,-7.31,;-3.24,-8.75,;-4.77,-8.95,;-5.17,-10.44,;-6.68,-10.84,;-4.09,-11.55,;-2.3,-9.96,;-2.87,-11.38,;-.49,-9.48,;.9,-10.13,;.41,-11.59,;.29,-13.13,;-1.26,-13.19,;.53,-14.65,;1.14,-16.07,;2.06,-17.29,;3.26,-18.26,;4.65,-18.92,;6.15,-19.23,;7.69,-19.18,;9.17,-18.75,;9.77,-20.16,;10.5,-17.98,;11.43,-19.2,;11.62,-16.91,;12.44,-15.6,;13.83,-16.26,;12.93,-14.14,;14.44,-14.44,;14.92,-15.92,;16.39,-16.38,;16.4,-17.92,;14.94,-18.4,;14.33,-19.81,;12.8,-19.99,;11.88,-18.75,;12.49,-17.34,;14.02,-17.17,;13.05,-12.61,;12.8,-11.09,;14.28,-10.67,;12.2,-9.68,;13.53,-8.91,;14.87,-9.68,;16.19,-8.91,;17.53,-9.68,;18.87,-8.91,;20.19,-9.68,;18.87,-7.37,;11.27,-8.44,;10.09,-7.47,;10.9,-6.17,;8.69,-6.81,;9.17,-5.35,;10.69,-5.05,;11.17,-3.59,;12.68,-3.28,;13.71,-4.44,;13.22,-5.89,;11.7,-6.19,;7.18,-6.51,;5.64,-6.55,;5.92,-5.52,;4.17,-6.99,;3.56,-5.58,;4.48,-4.34,;6.03,-4.38,;6.52,-2.9,;5.3,-1.99,;4.03,-2.88,;2.83,-7.77,;1.72,-8.83,;.53,-7.85,;6.03,-20.77,;7.29,-21.65,;4.64,-21.43,)|
Show InChI InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40+,41-,42-,43-/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2cnc[nH]2)NC1=O)C(N)=O |r,wU:21.75,50.52,12.11,4.4,39.41,wD:25.25,61.64,(19.68,-11.7,;18.32,-10.97,;18.27,-9.43,;16.91,-8.71,;16.86,-7.17,;18.17,-6.36,;18.11,-4.82,;19.42,-4,;16.76,-4.09,;15.5,-6.44,;15.45,-4.9,;14.19,-7.26,;12.83,-6.53,;11.53,-7.35,;11.58,-8.88,;12.94,-9.61,;10.27,-9.7,;8.91,-8.97,;7.6,-9.79,;6.25,-9.06,;4.94,-9.87,;3.58,-9.15,;3.53,-7.61,;2.17,-6.88,;.86,-7.7,;2.12,-5.35,;.76,-4.62,;.71,-3.08,;1.93,-2.14,;1.41,-.69,;-.14,-.74,;-1.21,.35,;-2.69,-.02,;-3.1,-1.51,;-2.03,-2.6,;-.56,-2.22,;3.43,-4.53,;4.79,-5.26,;4.84,-6.8,;6.98,-5.22,;8.76,-4.36,;10.12,-5.08,;10.17,-6.62,;8.86,-7.43,;7.5,-6.71,;6.19,-7.52,;8.83,-5.93,;6.09,-4.44,;6.04,-2.9,;4.68,-2.18,;7.35,-2.09,;7.3,-.55,;5.94,.17,;5.89,1.71,;4.53,2.44,;3.23,1.62,;3.28,.07,;4.64,-.64,;8.71,-2.82,;10.02,-2,;9.96,-.46,;11.37,-2.73,;12.68,-1.91,;12.64,-.37,;13.86,.56,;13.35,2.01,;11.81,1.97,;11.37,.5,;11.42,-4.27,;12.78,-4.99,;14.09,-4.18,;2.27,-9.96,;.91,-9.24,;2.32,-11.5,)|
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
The concentration that inhibits 50% specific binding was determined against the Melanocortin 1 receptor


J Med Chem 38: 4720-9 (1995)


BindingDB Entry DOI: 10.7270/Q2B56HRS
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
KEGG

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UniChem
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n/an/a 0.510n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM


J Med Chem 40: 2133-9 (1997)


Article DOI: 10.1021/jm960840h
BindingDB Entry DOI: 10.7270/Q28K79R6
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
KEGG

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n/an/a 0.510n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2cnc[nH]2)NC1=O)C(N)=O |r,wU:21.75,50.52,12.11,4.4,39.41,wD:25.25,61.64,(19.68,-11.7,;18.32,-10.97,;18.27,-9.43,;16.91,-8.71,;16.86,-7.17,;18.17,-6.36,;18.11,-4.82,;19.42,-4,;16.76,-4.09,;15.5,-6.44,;15.45,-4.9,;14.19,-7.26,;12.83,-6.53,;11.53,-7.35,;11.58,-8.88,;12.94,-9.61,;10.27,-9.7,;8.91,-8.97,;7.6,-9.79,;6.25,-9.06,;4.94,-9.87,;3.58,-9.15,;3.53,-7.61,;2.17,-6.88,;.86,-7.7,;2.12,-5.35,;.76,-4.62,;.71,-3.08,;1.93,-2.14,;1.41,-.69,;-.14,-.74,;-1.21,.35,;-2.69,-.02,;-3.1,-1.51,;-2.03,-2.6,;-.56,-2.22,;3.43,-4.53,;4.79,-5.26,;4.84,-6.8,;6.98,-5.22,;8.76,-4.36,;10.12,-5.08,;10.17,-6.62,;8.86,-7.43,;7.5,-6.71,;6.19,-7.52,;8.83,-5.93,;6.09,-4.44,;6.04,-2.9,;4.68,-2.18,;7.35,-2.09,;7.3,-.55,;5.94,.17,;5.89,1.71,;4.53,2.44,;3.23,1.62,;3.28,.07,;4.64,-.64,;8.71,-2.82,;10.02,-2,;9.96,-.46,;11.37,-2.73,;12.68,-1.91,;12.64,-.37,;13.86,.56,;13.35,2.01,;11.81,1.97,;11.37,.5,;11.42,-4.27,;12.78,-4.99,;14.09,-4.18,;2.27,-9.96,;.91,-9.24,;2.32,-11.5,)|
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
KEGG

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Article
PubMed
n/an/a 0.720n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
UniProtKB/SwissProt

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PC sid
UniChem
Article
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n/an/a 0.860n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 5 receptor (hMC5R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from Melanocortin 5 receptor at 10 uM


J Med Chem 40: 2133-9 (1997)


Article DOI: 10.1021/jm960840h
BindingDB Entry DOI: 10.7270/Q28K79R6
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50454555
PNG
(CHEMBL2115441)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |wU:30.30,66.69,4.4,44.46,25.25,wD:12.11,21.80,55.57,(-3.6,-3.27,;-2.8,-4.62,;-3.51,-6.01,;-2.66,-7.31,;-3.24,-8.75,;-4.77,-8.95,;-5.17,-10.44,;-6.68,-10.84,;-4.09,-11.55,;-2.3,-9.96,;-2.87,-11.38,;-.49,-9.48,;.9,-10.13,;.41,-11.59,;.29,-13.13,;-1.26,-13.19,;.53,-14.65,;1.14,-16.07,;2.06,-17.29,;3.26,-18.26,;4.65,-18.92,;6.15,-19.23,;7.69,-19.18,;9.17,-18.75,;9.77,-20.16,;10.5,-17.98,;11.43,-19.2,;11.62,-16.91,;12.44,-15.6,;13.83,-16.26,;12.93,-14.14,;14.44,-14.44,;14.92,-15.92,;16.39,-16.38,;16.4,-17.92,;14.94,-18.4,;14.33,-19.81,;12.8,-19.99,;11.88,-18.75,;12.49,-17.34,;14.02,-17.17,;13.05,-12.61,;12.8,-11.09,;14.28,-10.67,;12.2,-9.68,;13.53,-8.91,;14.87,-9.68,;16.19,-8.91,;17.53,-9.68,;18.87,-8.91,;20.19,-9.68,;18.87,-7.37,;11.27,-8.44,;10.09,-7.47,;10.9,-6.17,;8.69,-6.81,;9.17,-5.35,;10.69,-5.05,;11.17,-3.59,;12.68,-3.28,;13.71,-4.44,;13.22,-5.89,;11.7,-6.19,;7.18,-6.51,;5.64,-6.55,;5.92,-5.52,;4.17,-6.99,;3.56,-5.58,;4.48,-4.34,;6.03,-4.38,;6.52,-2.9,;5.3,-1.99,;4.03,-2.88,;2.83,-7.77,;1.72,-8.83,;.53,-7.85,;6.03,-20.77,;7.29,-21.65,;4.64,-21.43,)|
Show InChI InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40+,41-,42-,43-/m0/s1
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n/an/a 0.890n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50058158
PNG
((3S,6S,9S,12S,15S,18S,26S)-18-((S)-2-Acetylamino-h...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 0.910n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.960n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 1n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM


J Med Chem 40: 2133-9 (1997)


Article DOI: 10.1021/jm960840h
BindingDB Entry DOI: 10.7270/Q28K79R6
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM


J Med Chem 40: 2133-9 (1997)


Article DOI: 10.1021/jm960840h
BindingDB Entry DOI: 10.7270/Q28K79R6
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM82411
PNG
(CAS_75921-69-6 | NDP-MSH)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:66.68,55.56,45.45,111.116,4.4,14.23,wD:77.79,95.99,107.113,36.36,8.10,26.29,(-7.66,4.36,;-8.98,3.65,;-9.15,2.12,;-10.5,1.37,;-10.5,-.23,;-11.93,-.94,;-13.21,-.15,;-13.17,1.41,;-14.6,-.83,;-14.64,-2.37,;-13.43,-3.18,;-15.78,-.09,;-17.19,-.68,;-17.34,-2.22,;-18.55,.02,;-18.4,1.67,;-17.08,2.44,;-17.08,3.97,;-15.61,4.72,;-14.35,3.82,;-13,4.55,;-14.45,2.26,;-15.78,1.52,;-19.9,-.62,;-21.14,.17,;-21.14,1.73,;-22.53,-.62,;-22.53,-2.12,;-21.33,-2.88,;-23.81,.17,;-25.13,-.41,;-26.27,.45,;-25.2,-1.9,;-9.26,-1,;-9.3,-2.5,;-7.94,-.34,;-6.59,-1.15,;-6.59,-2.71,;-7.94,-3.46,;-7.94,-5,;-9.3,-5.6,;-6.63,-5.81,;-5.24,-.34,;-5.2,1.15,;-3.86,-1.11,;-2.57,-.23,;-2.57,1.26,;-1.19,2.05,;.1,1.47,;1.29,2.58,;.52,3.87,;-.97,3.65,;-1.19,-1,;-1.19,-2.5,;.1,-.3,;1.55,-1.15,;1.55,-2.65,;2.79,-3.4,;2.79,-4.89,;4.22,-5.7,;5.56,-4.89,;5.56,-3.4,;4.22,-2.65,;2.79,-.34,;2.79,1.2,;4.22,-1,;5.33,-.09,;5.29,1.47,;6.63,2.26,;6.53,3.82,;7.81,4.72,;7.81,6.13,;9.13,7.03,;6.46,6.92,;6.85,-.73,;7,-2.37,;8,.13,;9.35,-.41,;9.69,-2.07,;10.95,-2.71,;12.29,-1.9,;13.51,-2.99,;12.83,-4.36,;13.43,-5.81,;12.55,-7.03,;10.95,-6.77,;10.33,-5.43,;11.29,-4.21,;10.69,.41,;10.48,2.16,;12.04,-.41,;13.38,.3,;14.58,-.51,;14.47,-2.03,;15.99,.17,;17.25,-.68,;17.25,-2.26,;18.49,-3.08,;18.45,-4.57,;19.73,-5.55,;19.69,-7.03,;18.66,.02,;18.77,1.52,;20.01,-.68,;20.09,-2.22,;21.72,-2.54,;22.29,-1.11,;21.5,-.09,;21.78,1.47,;20.65,2.84,;23.32,1.64,;23.83,2.97,;23,4.19,;23.6,5.58,;21.5,4.04,;25.41,3.12,;26.03,4.44,;26.27,1.94,)|
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50058160
PNG
((3R,6S,9R,12S,15R,18R,26R)-18-Acetylamino-12-benzy...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)NCCCC[C@@H](NC1=O)C(N)=O)NC(C)=O
Show InChI InChI=1S/C47H63N15O9/c1-26-41(66)58-33(40(48)65)15-8-9-17-52-39(64)22-38(57-27(2)63)46(71)62-37(21-30-24-51-25-55-30)45(70)60-35(19-28-11-4-3-5-12-28)44(69)59-34(16-10-18-53-47(49)50)42(67)61-36(43(68)56-26)20-29-23-54-32-14-7-6-13-31(29)32/h3-7,11-14,23-26,33-38,54H,8-10,15-22H2,1-2H3,(H2,48,65)(H,51,55)(H,52,64)(H,56,68)(H,57,63)(H,58,66)(H,59,69)(H,60,70)(H,61,67)(H,62,71)(H4,49,50,53)/t26-,33-,34-,35+,36+,37-,38-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50454019
PNG
(CHEMBL2370906)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]([C@H](C)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O |wU:12.11,30.30,67.70,4.3,wD:52.53,20.19,41.42,53.55,(-5.23,-3.6,;-3.9,-2.83,;-2.56,-3.6,;-1.23,-2.83,;.1,-3.6,;.1,-5.14,;-1.23,-5.91,;-2.56,-5.14,;-1.23,-7.45,;1.44,-2.83,;1.44,-1.29,;2.77,-3.6,;4.1,-2.83,;4.1,-1.29,;5.44,-.52,;6.77,-1.29,;5.44,1.02,;5.44,-3.6,;5.44,-5.14,;6.77,-2.83,;8.1,-3.6,;8.1,-5.14,;9.44,-5.91,;9.6,-7.44,;11.11,-7.76,;11.88,-6.42,;10.85,-5.28,;9.44,-2.83,;9.44,-1.29,;10.77,-3.6,;12.11,-2.83,;12.11,-1.29,;13.44,-.52,;14.77,-1.29,;16.11,-.52,;16.11,1.02,;14.77,1.79,;13.44,1.02,;13.44,-3.6,;13.44,-5.14,;14.77,-2.83,;16.11,-3.6,;16.11,-5.14,;14.77,-5.91,;14.77,-7.45,;13.44,-8.22,;13.44,-9.76,;12.11,-10.53,;14.77,-10.53,;17.44,-2.83,;17.44,-1.29,;18.77,-3.6,;20.11,-2.83,;20.11,-1.29,;18.77,-.52,;21.44,-.52,;22.85,-1.14,;23.88,0,;23.11,1.34,;23.58,2.8,;22.55,3.94,;21.05,3.62,;20.57,2.16,;21.6,1.02,;21.44,-3.6,;21.44,-5.14,;22.78,-2.83,;24.11,-3.6,;25.44,-2.83,;26.78,-3.6,;28.11,-2.83,;29.44,-3.6,;30.78,-2.83,;24.11,-5.14,;22.78,-5.91,;25.44,-5.91,)|
Show InChI InChI=1S/C51H73N15O10/c1-4-5-17-37(60-30(3)67)45(71)65-41(25-42(68)69)49(75)64-40(24-32-26-56-28-59-32)48(74)63-39(23-31-14-7-6-8-15-31)47(73)62-38(20-13-22-57-51(54)55)46(72)66-43(50(76)61-36(44(53)70)19-11-12-21-52)29(2)34-27-58-35-18-10-9-16-33(34)35/h6-10,14-16,18,26-29,36-41,43,58H,4-5,11-13,17,19-25,52H2,1-3H3,(H2,53,70)(H,56,59)(H,60,67)(H,61,76)(H,62,73)(H,63,74)(H,64,75)(H,65,71)(H,66,72)(H,68,69)(H4,54,55,57)/t29-,36+,37+,38+,39+,40+,41+,43-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
The concentration that inhibits 50% specific binding was determined against the Melanocortin 1 receptor


J Med Chem 38: 4720-9 (1995)


BindingDB Entry DOI: 10.7270/Q2B56HRS
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50058160
PNG
((3R,6S,9R,12S,15R,18R,26R)-18-Acetylamino-12-benzy...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)NCCCC[C@@H](NC1=O)C(N)=O)NC(C)=O
Show InChI InChI=1S/C47H63N15O9/c1-26-41(66)58-33(40(48)65)15-8-9-17-52-39(64)22-38(57-27(2)63)46(71)62-37(21-30-24-51-25-55-30)45(70)60-35(19-28-11-4-3-5-12-28)44(69)59-34(16-10-18-53-47(49)50)42(67)61-36(43(68)56-26)20-29-23-54-32-14-7-6-13-31(29)32/h3-7,11-14,23-26,33-38,54H,8-10,15-22H2,1-2H3,(H2,48,65)(H,51,55)(H,52,64)(H,56,68)(H,57,63)(H,58,66)(H,59,69)(H,60,70)(H,61,67)(H,62,71)(H4,49,50,53)/t26-,33-,34-,35+,36+,37-,38-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 2.60n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 2.70n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 3.10n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50029747
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50454568
PNG
(CHEMBL263948)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |wU:8.10,77.79,36.36,111.116,26.29,95.99,wD:107.113,14.23,45.45,55.56,4.4,66.68,(7.2,-9.08,;5.9,-8.23,;5.99,-6.69,;4.69,-5.85,;4.77,-4.32,;3.48,-3.48,;2.1,-4.19,;2.03,-5.73,;.8,-3.35,;.89,-1.82,;2.27,-1.1,;-.56,-4.06,;-1.86,-3.21,;-1.77,-1.68,;-3.23,-3.92,;-3.32,-5.46,;-2.02,-6.3,;-2.09,-7.83,;-.79,-8.66,;.58,-7.97,;1.87,-8.8,;.66,-6.43,;-.64,-5.6,;-4.52,-3.08,;-5.88,-3.78,;-5.95,-5.32,;-7.19,-2.94,;-7.1,-1.41,;-5.74,-.71,;-8.56,-3.64,;-8.66,-5.18,;-10.01,-5.88,;-7.35,-6.02,;6.13,-3.62,;6.22,-2.08,;7.44,-4.46,;8.81,-3.76,;8.88,-2.22,;10.26,-1.51,;10.33,.02,;9.04,.86,;11.7,.74,;10.09,-4.6,;10.02,-6.13,;11.47,-3.9,;12.76,-4.74,;12.69,-6.27,;13.98,-7.1,;14.05,-8.64,;15.54,-9.04,;16.38,-7.74,;15.42,-6.54,;14.14,-4.03,;14.22,-2.49,;15.43,-4.85,;16.8,-4.15,;16.87,-2.62,;18.24,-1.92,;19.55,-2.76,;20.92,-2.06,;20.99,-.51,;19.7,.32,;18.33,-.38,;18.1,-4.99,;18.03,-6.53,;19.47,-4.29,;20.76,-5.13,;20.68,-6.67,;21.97,-7.51,;21.9,-9.04,;23.2,-9.88,;23.11,-11.42,;24.41,-12.26,;21.74,-12.12,;22.13,-4.43,;22.22,-2.9,;23.41,-5.27,;24.79,-4.57,;24.87,-3.04,;24.09,-1.68,;22.58,-1.41,;22.37,.12,;23.76,.78,;24.21,2.26,;25.71,2.61,;26.77,1.49,;26.33,.02,;24.84,-.33,;26.09,-5.4,;26.02,-6.94,;27.47,-4.7,;28.76,-5.53,;30.12,-4.83,;30.21,-3.29,;31.43,-5.67,;32.8,-4.97,;32.87,-3.43,;34.25,-2.73,;34.31,-1.2,;35.69,-.49,;35.77,1.05,;34.08,-5.81,;34.01,-7.34,;35.59,-5.22,;35.76,-6.74,;37.27,-7.04,;38.02,-5.71,;36.99,-4.57,;37.27,-3.06,;36.12,-2.03,;38.74,-2.57,;39.04,-1.06,;37.88,-.03,;38.18,1.47,;36.41,-.54,;40.5,-.56,;40.79,.95,;41.65,-1.57,)|
Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,64-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM


J Med Chem 40: 2133-9 (1997)


Article DOI: 10.1021/jm960840h
BindingDB Entry DOI: 10.7270/Q28K79R6
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2cnc[nH]2)NC1=O)C(N)=O |r,wU:21.75,50.52,12.11,4.4,39.41,wD:25.25,61.64,(19.68,-11.7,;18.32,-10.97,;18.27,-9.43,;16.91,-8.71,;16.86,-7.17,;18.17,-6.36,;18.11,-4.82,;19.42,-4,;16.76,-4.09,;15.5,-6.44,;15.45,-4.9,;14.19,-7.26,;12.83,-6.53,;11.53,-7.35,;11.58,-8.88,;12.94,-9.61,;10.27,-9.7,;8.91,-8.97,;7.6,-9.79,;6.25,-9.06,;4.94,-9.87,;3.58,-9.15,;3.53,-7.61,;2.17,-6.88,;.86,-7.7,;2.12,-5.35,;.76,-4.62,;.71,-3.08,;1.93,-2.14,;1.41,-.69,;-.14,-.74,;-1.21,.35,;-2.69,-.02,;-3.1,-1.51,;-2.03,-2.6,;-.56,-2.22,;3.43,-4.53,;4.79,-5.26,;4.84,-6.8,;6.98,-5.22,;8.76,-4.36,;10.12,-5.08,;10.17,-6.62,;8.86,-7.43,;7.5,-6.71,;6.19,-7.52,;8.83,-5.93,;6.09,-4.44,;6.04,-2.9,;4.68,-2.18,;7.35,-2.09,;7.3,-.55,;5.94,.17,;5.89,1.71,;4.53,2.44,;3.23,1.62,;3.28,.07,;4.64,-.64,;8.71,-2.82,;10.02,-2,;9.96,-.46,;11.37,-2.73,;12.68,-1.91,;12.64,-.37,;13.86,.56,;13.35,2.01,;11.81,1.97,;11.37,.5,;11.42,-4.27,;12.78,-4.99,;14.09,-4.18,;2.27,-9.96,;.91,-9.24,;2.32,-11.5,)|
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 15n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50029748
PNG
((2R,3R)-15-(2-Acetylamino-hexanoylamino)-9-benzyl-...)
Show SMILES [H][C@]1(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)NCCCC[C@H](NC1=O)C(N)=O)NC(=O)[C@H](CCCC)NC(C)=O)[C@@H](C)c1c[nH]c2ccccc12 |wU:27.28,56.63,65.68,5.5,wD:37.55,46.52,16.16,1.0,(19.89,-7.11,;18.68,-8.53,;18.45,-7.02,;17.78,-5.61,;19.09,-4.78,;16.79,-4.45,;17.81,-3.3,;19.32,-3.62,;20.34,-2.47,;21.85,-2.76,;22.87,-1.63,;24.37,-1.93,;22.39,-.17,;15.51,-3.6,;14.03,-3.12,;13.68,-4.91,;12.5,-3.04,;12.37,-1.5,;13.62,-.62,;13.49,.92,;14.74,1.81,;16.15,1.17,;16.27,-.36,;15.03,-1.26,;11.02,-3.39,;9.65,-4.13,;10.31,-5.51,;8.56,-5.2,;7.34,-4.26,;7.57,-2.73,;8.91,-2,;8.62,-.49,;7.12,-.27,;6.45,-1.66,;7.79,-6.54,;7.41,-8.01,;5.87,-7.85,;7.44,-9.54,;7.89,-11.05,;8.72,-12.34,;7.57,-13.33,;9.87,-13.36,;11.25,-14.03,;12.78,-14.32,;14.29,-14.18,;15.73,-13.64,;16.98,-12.71,;17.94,-11.49,;18.52,-10.06,;19.99,-10.45,;18.07,-13.81,;17.65,-15.3,;19.54,-13.43,;5.93,-9.81,;5.36,-11.25,;6.35,-12.45,;3.85,-11.49,;2.89,-10.29,;3.44,-8.87,;2.44,-7.66,;2.99,-6.22,;3.31,-12.93,;1.8,-13.27,;1.32,-14.71,;.78,-12.11,;20.21,-8.52,;20.6,-7.02,;21.56,-9.26,;23,-8.75,;23.93,-9.99,;23.03,-11.25,;23.41,-12.75,;22.26,-13.81,;20.79,-13.36,;20.47,-11.86,;21.59,-10.8,)|
Show InChI InChI=1S/C51H71N15O9/c1-4-5-17-37(60-30(3)67)45(70)65-41-25-42(68)56-21-12-11-19-36(44(52)69)61-50(75)43(29(2)34-27-58-35-18-10-9-16-33(34)35)66-46(71)38(20-13-22-57-51(53)54)62-47(72)39(23-31-14-7-6-8-15-31)63-48(73)40(64-49(41)74)24-32-26-55-28-59-32/h6-10,14-16,18,26-29,36-41,43,58H,4-5,11-13,17,19-25H2,1-3H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,75)(H,62,72)(H,63,73)(H,64,74)(H,65,70)(H,66,71)(H4,53,54,57)/t29-,36-,37-,38-,39+,40-,41-,43-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
The concentration that inhibits 50% specific binding was determined against the Melanocortin 1 receptor


J Med Chem 38: 4720-9 (1995)


BindingDB Entry DOI: 10.7270/Q2B56HRS
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50058158
PNG
((3S,6S,9S,12S,15S,18S,26S)-18-((S)-2-Acetylamino-h...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50454555
PNG
(CHEMBL2115441)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |wU:30.30,66.69,4.4,44.46,25.25,wD:12.11,21.80,55.57,(-3.6,-3.27,;-2.8,-4.62,;-3.51,-6.01,;-2.66,-7.31,;-3.24,-8.75,;-4.77,-8.95,;-5.17,-10.44,;-6.68,-10.84,;-4.09,-11.55,;-2.3,-9.96,;-2.87,-11.38,;-.49,-9.48,;.9,-10.13,;.41,-11.59,;.29,-13.13,;-1.26,-13.19,;.53,-14.65,;1.14,-16.07,;2.06,-17.29,;3.26,-18.26,;4.65,-18.92,;6.15,-19.23,;7.69,-19.18,;9.17,-18.75,;9.77,-20.16,;10.5,-17.98,;11.43,-19.2,;11.62,-16.91,;12.44,-15.6,;13.83,-16.26,;12.93,-14.14,;14.44,-14.44,;14.92,-15.92,;16.39,-16.38,;16.4,-17.92,;14.94,-18.4,;14.33,-19.81,;12.8,-19.99,;11.88,-18.75,;12.49,-17.34,;14.02,-17.17,;13.05,-12.61,;12.8,-11.09,;14.28,-10.67,;12.2,-9.68,;13.53,-8.91,;14.87,-9.68,;16.19,-8.91,;17.53,-9.68,;18.87,-8.91,;20.19,-9.68,;18.87,-7.37,;11.27,-8.44,;10.09,-7.47,;10.9,-6.17,;8.69,-6.81,;9.17,-5.35,;10.69,-5.05,;11.17,-3.59,;12.68,-3.28,;13.71,-4.44,;13.22,-5.89,;11.7,-6.19,;7.18,-6.51,;5.64,-6.55,;5.92,-5.52,;4.17,-6.99,;3.56,-5.58,;4.48,-4.34,;6.03,-4.38,;6.52,-2.9,;5.3,-1.99,;4.03,-2.88,;2.83,-7.77,;1.72,-8.83,;.53,-7.85,;6.03,-20.77,;7.29,-21.65,;4.64,-21.43,)|
Show InChI InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40+,41-,42-,43-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 5 receptor (hMC5R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50454555
PNG
(CHEMBL2115441)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |wU:30.30,66.69,4.4,44.46,25.25,wD:12.11,21.80,55.57,(-3.6,-3.27,;-2.8,-4.62,;-3.51,-6.01,;-2.66,-7.31,;-3.24,-8.75,;-4.77,-8.95,;-5.17,-10.44,;-6.68,-10.84,;-4.09,-11.55,;-2.3,-9.96,;-2.87,-11.38,;-.49,-9.48,;.9,-10.13,;.41,-11.59,;.29,-13.13,;-1.26,-13.19,;.53,-14.65,;1.14,-16.07,;2.06,-17.29,;3.26,-18.26,;4.65,-18.92,;6.15,-19.23,;7.69,-19.18,;9.17,-18.75,;9.77,-20.16,;10.5,-17.98,;11.43,-19.2,;11.62,-16.91,;12.44,-15.6,;13.83,-16.26,;12.93,-14.14,;14.44,-14.44,;14.92,-15.92,;16.39,-16.38,;16.4,-17.92,;14.94,-18.4,;14.33,-19.81,;12.8,-19.99,;11.88,-18.75,;12.49,-17.34,;14.02,-17.17,;13.05,-12.61,;12.8,-11.09,;14.28,-10.67,;12.2,-9.68,;13.53,-8.91,;14.87,-9.68,;16.19,-8.91,;17.53,-9.68,;18.87,-8.91,;20.19,-9.68,;18.87,-7.37,;11.27,-8.44,;10.09,-7.47,;10.9,-6.17,;8.69,-6.81,;9.17,-5.35,;10.69,-5.05,;11.17,-3.59,;12.68,-3.28,;13.71,-4.44,;13.22,-5.89,;11.7,-6.19,;7.18,-6.51,;5.64,-6.55,;5.92,-5.52,;4.17,-6.99,;3.56,-5.58,;4.48,-4.34,;6.03,-4.38,;6.52,-2.9,;5.3,-1.99,;4.03,-2.88,;2.83,-7.77,;1.72,-8.83,;.53,-7.85,;6.03,-20.77,;7.29,-21.65,;4.64,-21.43,)|
Show InChI InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40+,41-,42-,43-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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n/an/a 33.1n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 38n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50029747
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50454568
PNG
(CHEMBL263948)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |wU:8.10,77.79,36.36,111.116,26.29,95.99,wD:107.113,14.23,45.45,55.56,4.4,66.68,(7.2,-9.08,;5.9,-8.23,;5.99,-6.69,;4.69,-5.85,;4.77,-4.32,;3.48,-3.48,;2.1,-4.19,;2.03,-5.73,;.8,-3.35,;.89,-1.82,;2.27,-1.1,;-.56,-4.06,;-1.86,-3.21,;-1.77,-1.68,;-3.23,-3.92,;-3.32,-5.46,;-2.02,-6.3,;-2.09,-7.83,;-.79,-8.66,;.58,-7.97,;1.87,-8.8,;.66,-6.43,;-.64,-5.6,;-4.52,-3.08,;-5.88,-3.78,;-5.95,-5.32,;-7.19,-2.94,;-7.1,-1.41,;-5.74,-.71,;-8.56,-3.64,;-8.66,-5.18,;-10.01,-5.88,;-7.35,-6.02,;6.13,-3.62,;6.22,-2.08,;7.44,-4.46,;8.81,-3.76,;8.88,-2.22,;10.26,-1.51,;10.33,.02,;9.04,.86,;11.7,.74,;10.09,-4.6,;10.02,-6.13,;11.47,-3.9,;12.76,-4.74,;12.69,-6.27,;13.98,-7.1,;14.05,-8.64,;15.54,-9.04,;16.38,-7.74,;15.42,-6.54,;14.14,-4.03,;14.22,-2.49,;15.43,-4.85,;16.8,-4.15,;16.87,-2.62,;18.24,-1.92,;19.55,-2.76,;20.92,-2.06,;20.99,-.51,;19.7,.32,;18.33,-.38,;18.1,-4.99,;18.03,-6.53,;19.47,-4.29,;20.76,-5.13,;20.68,-6.67,;21.97,-7.51,;21.9,-9.04,;23.2,-9.88,;23.11,-11.42,;24.41,-12.26,;21.74,-12.12,;22.13,-4.43,;22.22,-2.9,;23.41,-5.27,;24.79,-4.57,;24.87,-3.04,;24.09,-1.68,;22.58,-1.41,;22.37,.12,;23.76,.78,;24.21,2.26,;25.71,2.61,;26.77,1.49,;26.33,.02,;24.84,-.33,;26.09,-5.4,;26.02,-6.94,;27.47,-4.7,;28.76,-5.53,;30.12,-4.83,;30.21,-3.29,;31.43,-5.67,;32.8,-4.97,;32.87,-3.43,;34.25,-2.73,;34.31,-1.2,;35.69,-.49,;35.77,1.05,;34.08,-5.81,;34.01,-7.34,;35.59,-5.22,;35.76,-6.74,;37.27,-7.04,;38.02,-5.71,;36.99,-4.57,;37.27,-3.06,;36.12,-2.03,;38.74,-2.57,;39.04,-1.06,;37.88,-.03,;38.18,1.47,;36.41,-.54,;40.5,-.56,;40.79,.95,;41.65,-1.57,)|
Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,64-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM


J Med Chem 40: 2133-9 (1997)


Article DOI: 10.1021/jm960840h
BindingDB Entry DOI: 10.7270/Q28K79R6
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 41n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 43n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2cnc[nH]2)NC1=O)C(N)=O |r,wU:21.75,50.52,12.11,4.4,39.41,wD:25.25,61.64,(19.68,-11.7,;18.32,-10.97,;18.27,-9.43,;16.91,-8.71,;16.86,-7.17,;18.17,-6.36,;18.11,-4.82,;19.42,-4,;16.76,-4.09,;15.5,-6.44,;15.45,-4.9,;14.19,-7.26,;12.83,-6.53,;11.53,-7.35,;11.58,-8.88,;12.94,-9.61,;10.27,-9.7,;8.91,-8.97,;7.6,-9.79,;6.25,-9.06,;4.94,-9.87,;3.58,-9.15,;3.53,-7.61,;2.17,-6.88,;.86,-7.7,;2.12,-5.35,;.76,-4.62,;.71,-3.08,;1.93,-2.14,;1.41,-.69,;-.14,-.74,;-1.21,.35,;-2.69,-.02,;-3.1,-1.51,;-2.03,-2.6,;-.56,-2.22,;3.43,-4.53,;4.79,-5.26,;4.84,-6.8,;6.98,-5.22,;8.76,-4.36,;10.12,-5.08,;10.17,-6.62,;8.86,-7.43,;7.5,-6.71,;6.19,-7.52,;8.83,-5.93,;6.09,-4.44,;6.04,-2.9,;4.68,-2.18,;7.35,-2.09,;7.3,-.55,;5.94,.17,;5.89,1.71,;4.53,2.44,;3.23,1.62,;3.28,.07,;4.64,-.64,;8.71,-2.82,;10.02,-2,;9.96,-.46,;11.37,-2.73,;12.68,-1.91,;12.64,-.37,;13.86,.56,;13.35,2.01,;11.81,1.97,;11.37,.5,;11.42,-4.27,;12.78,-4.99,;14.09,-4.18,;2.27,-9.96,;.91,-9.24,;2.32,-11.5,)|
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 5 receptor (hMC5R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 45n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50029747
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50454568
PNG
(CHEMBL263948)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |wU:8.10,77.79,36.36,111.116,26.29,95.99,wD:107.113,14.23,45.45,55.56,4.4,66.68,(7.2,-9.08,;5.9,-8.23,;5.99,-6.69,;4.69,-5.85,;4.77,-4.32,;3.48,-3.48,;2.1,-4.19,;2.03,-5.73,;.8,-3.35,;.89,-1.82,;2.27,-1.1,;-.56,-4.06,;-1.86,-3.21,;-1.77,-1.68,;-3.23,-3.92,;-3.32,-5.46,;-2.02,-6.3,;-2.09,-7.83,;-.79,-8.66,;.58,-7.97,;1.87,-8.8,;.66,-6.43,;-.64,-5.6,;-4.52,-3.08,;-5.88,-3.78,;-5.95,-5.32,;-7.19,-2.94,;-7.1,-1.41,;-5.74,-.71,;-8.56,-3.64,;-8.66,-5.18,;-10.01,-5.88,;-7.35,-6.02,;6.13,-3.62,;6.22,-2.08,;7.44,-4.46,;8.81,-3.76,;8.88,-2.22,;10.26,-1.51,;10.33,.02,;9.04,.86,;11.7,.74,;10.09,-4.6,;10.02,-6.13,;11.47,-3.9,;12.76,-4.74,;12.69,-6.27,;13.98,-7.1,;14.05,-8.64,;15.54,-9.04,;16.38,-7.74,;15.42,-6.54,;14.14,-4.03,;14.22,-2.49,;15.43,-4.85,;16.8,-4.15,;16.87,-2.62,;18.24,-1.92,;19.55,-2.76,;20.92,-2.06,;20.99,-.51,;19.7,.32,;18.33,-.38,;18.1,-4.99,;18.03,-6.53,;19.47,-4.29,;20.76,-5.13,;20.68,-6.67,;21.97,-7.51,;21.9,-9.04,;23.2,-9.88,;23.11,-11.42,;24.41,-12.26,;21.74,-12.12,;22.13,-4.43,;22.22,-2.9,;23.41,-5.27,;24.79,-4.57,;24.87,-3.04,;24.09,-1.68,;22.58,-1.41,;22.37,.12,;23.76,.78,;24.21,2.26,;25.71,2.61,;26.77,1.49,;26.33,.02,;24.84,-.33,;26.09,-5.4,;26.02,-6.94,;27.47,-4.7,;28.76,-5.53,;30.12,-4.83,;30.21,-3.29,;31.43,-5.67,;32.8,-4.97,;32.87,-3.43,;34.25,-2.73,;34.31,-1.2,;35.69,-.49,;35.77,1.05,;34.08,-5.81,;34.01,-7.34,;35.59,-5.22,;35.76,-6.74,;37.27,-7.04,;38.02,-5.71,;36.99,-4.57,;37.27,-3.06,;36.12,-2.03,;38.74,-2.57,;39.04,-1.06,;37.88,-.03,;38.18,1.47,;36.41,-.54,;40.5,-.56,;40.79,.95,;41.65,-1.57,)|
Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,64-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM


J Med Chem 40: 2133-9 (1997)


Article DOI: 10.1021/jm960840h
BindingDB Entry DOI: 10.7270/Q28K79R6
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50058158
PNG
((3S,6S,9S,12S,15S,18S,26S)-18-((S)-2-Acetylamino-h...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 72n/an/an/an/an/an/a



University of Michigan Medical Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)


J Med Chem 40: 1738-48 (1997)


Article DOI: 10.1021/jm960845e
BindingDB Entry DOI: 10.7270/Q29K4BWK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 72n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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