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Compile Data Set for Download or QSAR

Found 270 hits with Last Name = 'vagner' and Initial = 'j'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.00110n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.00110n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295069
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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0.00280n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295069
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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0.00280n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21007
PNG
(C-terminal modified bifunctional peptide, 1 | H-Ty...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H60F6N8O9/c1-30(2)20-42(49(73)67-44(25-35-27-62-41-13-8-7-12-39(35)41)52(76)77-29-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)66-50(74)45-14-9-19-68(45)51(75)43(24-32-10-5-4-6-11-32)65-46(70)28-63-47(71)31(3)64-48(72)40(61)23-33-15-17-38(69)18-16-33/h4-8,10-13,15-18,21-22,26-27,30-31,40,42-45,62,69H,9,14,19-20,23-25,28-29,61H2,1-3H3,(H,63,71)(H,64,72)(H,65,70)(H,66,74)(H,67,73)/t31-,40+,42+,43+,44+,45+/m1/s1
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0.0460 -59.0n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295067
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C70H89F6N11O15/c1-6-8-18-49(83-64(97)51(30-39-15-10-9-11-16-39)82-56(89)35-80-60(93)38(5)81-61(94)47(77)29-40-21-23-45(88)24-22-40)67(100)87-25-14-20-54(87)66(99)85-50(26-37(3)4)63(96)86-53(36-101-68-59(92)58(91)57(90)55(7-2)102-68)65(98)84-52(31-42-34-78-48-19-13-12-17-46(42)48)62(95)79-33-41-27-43(69(71,72)73)32-44(28-41)70(74,75)76/h9-13,15-17,19,21-24,27-28,32,34,37-38,47,49-55,57-59,68,78,88,90-92H,6-8,14,18,20,25-26,29-31,33,35-36,77H2,1-5H3,(H,79,95)(H,80,93)(H,81,94)(H,82,89)(H,83,97)(H,84,98)(H,85,99)(H,86,96)/t38-,47+,49+,50+,51+,52+,53+,54+,55-,57-,58+,59-,68-/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295067
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C70H89F6N11O15/c1-6-8-18-49(83-64(97)51(30-39-15-10-9-11-16-39)82-56(89)35-80-60(93)38(5)81-61(94)47(77)29-40-21-23-45(88)24-22-40)67(100)87-25-14-20-54(87)66(99)85-50(26-37(3)4)63(96)86-53(36-101-68-59(92)58(91)57(90)55(7-2)102-68)65(98)84-52(31-42-34-78-48-19-13-12-17-46(42)48)62(95)79-33-41-27-43(69(71,72)73)32-44(28-41)70(74,75)76/h9-13,15-17,19,21-24,27-28,32,34,37-38,47,49-55,57-59,68,78,88,90-92H,6-8,14,18,20,25-26,29-31,33,35-36,77H2,1-5H3,(H,79,95)(H,80,93)(H,81,94)(H,82,89)(H,83,97)(H,84,98)(H,85,99)(H,86,96)/t38-,47+,49+,50+,51+,52+,53+,54+,55-,57-,58+,59-,68-/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295072
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H76F6N10O15/c1-3-4-14-44(76-57(89)45(25-34-11-6-5-7-12-34)75-50(82)30-73-54(86)33(2)74-55(87)42(70)24-35-17-19-40(81)20-18-35)60(92)79-21-10-16-48(79)59(91)78-47(32-93-61-53(85)52(84)51(83)49(31-80)94-61)58(90)77-46(26-37-29-71-43-15-9-8-13-41(37)43)56(88)72-28-36-22-38(62(64,65)66)27-39(23-36)63(67,68)69/h5-9,11-13,15,17-20,22-23,27,29,33,42,44-49,51-53,61,71,80-81,83-85H,3-4,10,14,16,21,24-26,28,30-32,70H2,1-2H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,90)(H,78,91)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.0770n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358559
PNG
(CHEMBL1923662)
Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r,wU:11.19,7.7,22.30,wD:44.46,(13.28,5.22,;14.61,4.46,;15.94,5.22,;14.61,2.91,;13.27,2.14,;13.27,.61,;11.94,-.17,;11.94,-1.7,;10.61,-2.47,;9.27,-1.7,;9.27,-.16,;7.94,-2.47,;7.94,-4.01,;9.26,-4.78,;10.6,-4.01,;11.93,-4.79,;11.93,-6.33,;10.59,-7.09,;9.26,-6.32,;6.6,-1.7,;5.27,-2.47,;5.27,-4,;3.93,-1.69,;3.93,-.15,;5.27,.62,;6.74,.15,;7.63,1.42,;6.71,2.65,;5.25,2.15,;2.6,-2.46,;1.27,-1.7,;1.27,-.16,;-.06,-2.47,;-1.4,-1.7,;-2.73,-2.47,;-4.07,-1.7,;-4.07,-.16,;-5.39,.6,;-6.73,-.17,;-6.73,-1.72,;-5.38,-2.48,;13.27,-2.47,;13.27,-4.02,;14.6,-1.71,;15.94,-2.48,;15.94,-4.02,;17.27,-4.78,;18.52,-3.89,;19.76,-4.8,;19.28,-6.27,;20.04,-7.6,;19.27,-8.93,;17.73,-8.92,;16.96,-7.59,;17.74,-6.26,;17.27,-1.7,;18.61,-2.48,;17.27,-.17,)|
Show InChI InChI=1S/C42H51N11O5/c43-38(55)34(22-29-24-48-32-17-8-7-16-31(29)32)52-39(56)33(18-10-20-47-42(44)45)51-40(57)35(21-28-13-5-2-6-14-28)53-41(58)36(23-30-25-46-26-49-30)50-37(54)19-9-15-27-11-3-1-4-12-27/h1-8,11-14,16-17,24-26,33-36,48H,9-10,15,18-23H2,(H2,43,55)(H,46,49)(H,50,54)(H,51,57)(H,52,56)(H,53,58)(H4,44,45,47)/t33-,34-,35+,36-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358561
PNG
(CHEMBL1923664)
Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=O |r,wU:22.30,11.19,7.7,wD:44.46,62.66,(14.73,6.99,;16.06,6.21,;17.4,6.98,;16.06,4.67,;14.72,3.9,;14.72,2.37,;13.39,1.59,;13.39,.06,;12.05,-.71,;10.71,.06,;10.71,1.6,;9.39,-.7,;9.39,-2.25,;10.71,-3.02,;12.05,-2.25,;13.38,-3.03,;13.38,-4.57,;12.04,-5.33,;10.71,-4.56,;8.05,.06,;6.72,-.7,;6.72,-2.24,;5.38,.06,;5.38,1.61,;6.72,2.38,;8.2,1.91,;9.08,3.17,;8.16,4.41,;6.7,3.91,;4.05,-.7,;2.72,.06,;2.71,1.6,;1.38,-.71,;.05,.06,;-1.29,-.71,;-2.61,.05,;-2.62,1.59,;-3.94,2.37,;-5.28,1.59,;-5.28,.04,;-3.93,-.72,;14.72,-.71,;14.72,-2.26,;16.06,.05,;17.39,-.72,;17.39,-2.26,;18.71,-3.03,;19.97,-2.13,;21.21,-3.05,;20.73,-4.51,;21.49,-5.84,;20.72,-7.18,;19.18,-7.17,;18.41,-5.83,;19.19,-4.5,;18.71,.05,;18.71,1.59,;20.06,-.72,;21.39,.05,;22.73,-.71,;22.73,-2.25,;24.06,.05,;25.4,-.71,;25.4,-2.25,;26.73,-3.02,;26.73,-4.56,;28.07,-5.33,;28.07,-6.87,;26.74,-7.64,;25.4,-6.87,;26.74,-9.18,;25.4,-9.95,;25.4,-11.49,;24.07,-12.27,;22.73,-13.02,;26.73,.06,;28.06,-.71,;26.73,1.6,)|
Show InChI InChI=1S/C56H72N14O8/c1-2-3-6-26-48(71)61-28-14-13-24-43(51(57)74)66-50(73)35-64-52(75)46(31-39-33-63-42-23-12-11-22-41(39)42)70-53(76)44(25-16-29-62-56(58)59)68-54(77)45(30-38-19-9-5-10-20-38)69-55(78)47(32-40-34-60-36-65-40)67-49(72)27-15-21-37-17-7-4-8-18-37/h1,4-5,7-12,17-20,22-23,33-34,36,43-47,63H,3,6,13-16,21,24-32,35H2,(H2,57,74)(H,60,65)(H,61,71)(H,64,75)(H,66,73)(H,67,72)(H,68,77)(H,69,78)(H,70,76)(H4,58,59,62)/t43-,44-,45+,46-,47-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21012
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1
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0.610 -52.6n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21010
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63N9O8/c1-32(2)25-42(50(67)59-43(49(66)55-29-36-15-8-5-9-16-36)28-37-30-54-41-18-11-10-17-39(37)41)60-51(68)45-19-12-24-61(45)52(69)44(27-34-13-6-4-7-14-34)58-46(63)31-56-47(64)33(3)57-48(65)40(53)26-35-20-22-38(62)23-21-35/h4-11,13-18,20-23,30,32-33,40,42-45,54,62H,12,19,24-29,31,53H2,1-3H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)/t33-,40+,42+,43+,44+,45+/m1/s1
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0.650 -52.4n/an/a 0.710n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50358564
PNG
(CHEMBL1923667)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:12.12,4.4,32.32,42.43,57.60,68.71,79.83,98.102,wD:8.8,87.91,(2.8,4.52,;1.47,3.75,;1.47,2.22,;.14,1.44,;.14,-.09,;-1.2,-.87,;-2.53,-.09,;-2.53,1.44,;-3.86,-.87,;-5.19,-.09,;-6.53,-.87,;-6.53,-2.4,;-7.86,-.09,;-9.2,-.87,;-7.86,1.44,;-6.53,2.22,;-5.19,1.44,;-3.86,2.22,;-3.86,3.75,;-2.53,4.53,;-5.19,4.53,;-6.53,3.75,;-3.86,-2.4,;-2.53,-3.18,;-5.19,-3.18,;1.47,-.87,;1.47,-2.4,;2.8,-.09,;4.13,-.87,;5.46,-.09,;5.46,1.44,;6.8,-.87,;8.13,-.09,;8.13,1.44,;9.46,2.22,;10.94,1.76,;11.83,3.01,;10.9,4.25,;9.45,3.76,;9.46,-.87,;9.46,-2.4,;10.79,-.09,;12.13,-.87,;12.13,-2.4,;11.36,-3.72,;9.83,-3.7,;9.05,-5.02,;9.81,-6.35,;9.03,-7.67,;9.79,-9.01,;11.34,-9.01,;12.1,-7.68,;11.34,-6.36,;12.11,-5.04,;13.47,-.09,;13.47,1.44,;14.8,-.87,;16.13,-.09,;16.13,1.44,;17.47,2.22,;17.47,3.75,;18.8,4.53,;18.8,6.06,;17.47,6.83,;20.13,6.83,;17.47,-.87,;17.47,-2.4,;18.8,-.09,;20.13,-.87,;20.13,-2.4,;21.46,-3.18,;22.8,-2.4,;24.13,-3.18,;24.13,-4.71,;22.8,-5.48,;21.46,-4.71,;21.46,-.09,;21.46,1.44,;22.8,-.87,;24.13,-.09,;24.13,1.44,;25.46,2.22,;26.79,1.44,;25.46,3.75,;25.46,-.87,;25.46,-2.4,;26.79,-.09,;28.13,-.87,;28.13,-2.4,;29.46,-3.18,;29.46,-4.71,;30.79,-5.48,;30.79,-7.02,;29.46,-7.79,;32.12,-7.79,;29.46,-.09,;29.46,1.44,;30.79,-.87,;32.12,-.09,;32.12,1.44,;33.45,2.22,;34.79,1.44,;36.12,2.22,;36.12,3.75,;34.79,4.53,;33.45,3.75,;33.45,-.87,;33.45,-2.4,;34.79,-.09,;36.12,-.87,;37.46,-.09,;38.79,-.87,;37.46,1.44,)|
Show InChI InChI=1S/C77H103N21O15/c1-4-5-22-54(93-75(113)65(44(2)3)98-66(104)53(78)34-47-26-29-52(99)30-27-47)67(105)88-42-63(101)90-60(38-51-40-84-43-89-51)73(111)96-59(37-48-25-28-49-20-12-13-21-50(49)33-48)71(109)91-56(24-15-32-86-77(82)83)70(108)95-58(36-46-18-10-7-11-19-46)72(110)97-61(39-64(102)103)74(112)92-55(23-14-31-85-76(80)81)69(107)94-57(68(106)87-41-62(79)100)35-45-16-8-6-9-17-45/h6-13,16-21,25-30,33,40,43-44,53-61,65,99H,4-5,14-15,22-24,31-32,34-39,41-42,78H2,1-3H3,(H2,79,100)(H,84,89)(H,87,106)(H,88,105)(H,90,101)(H,91,109)(H,92,112)(H,93,113)(H,94,107)(H,95,108)(H,96,111)(H,97,110)(H,98,104)(H,102,103)(H4,80,81,85)(H4,82,83,86)/t53-,54-,55-,56-,57-,58+,59+,60-,61-,65-/m0/s1
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0.710n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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0.730 -52.1n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50358562
PNG
(CHEMBL1923665)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,90.95,wD:12.12,4.4,32.32,42.43,57.60,68.71,82.87,101.106,(4.17,-29.27,;2.84,-28.5,;2.84,-26.97,;1.5,-26.19,;1.5,-24.66,;.18,-23.88,;-1.16,-24.65,;-1.16,-26.2,;-2.5,-23.89,;-3.83,-24.66,;-5.16,-23.89,;-5.16,-22.35,;-6.5,-24.66,;-7.83,-23.89,;-6.5,-26.2,;-5.16,-26.97,;-3.83,-26.2,;-2.49,-26.96,;-2.49,-28.5,;-1.15,-29.27,;-3.83,-29.28,;-5.16,-28.51,;-2.5,-22.34,;-1.16,-21.57,;-3.83,-21.58,;2.84,-23.88,;2.84,-22.34,;4.17,-24.65,;5.51,-23.88,;6.84,-24.65,;6.84,-26.18,;8.17,-23.87,;9.5,-24.64,;9.5,-26.18,;10.84,-26.95,;12.31,-26.46,;13.22,-27.7,;12.32,-28.96,;10.85,-28.49,;10.84,-23.87,;10.84,-22.33,;12.18,-24.64,;13.51,-23.87,;13.51,-22.33,;14.27,-20.99,;13.48,-19.67,;14.23,-18.33,;15.78,-18.31,;16.53,-16.98,;18.07,-16.95,;18.86,-18.28,;18.1,-19.62,;16.56,-19.64,;15.81,-20.98,;14.84,-24.64,;14.84,-26.18,;16.17,-23.87,;17.51,-24.63,;17.51,-26.17,;18.85,-26.94,;18.85,-28.48,;20.18,-29.25,;20.18,-30.79,;18.85,-31.55,;21.52,-31.56,;18.85,-23.86,;18.85,-22.32,;20.18,-24.63,;21.51,-23.86,;21.51,-22.31,;22.84,-21.55,;24.09,-22.45,;25.34,-21.55,;24.86,-20.08,;25.63,-18.74,;24.86,-17.41,;23.32,-17.41,;22.55,-18.75,;23.32,-20.08,;22.84,-24.62,;22.84,-26.16,;24.18,-23.85,;25.51,-24.62,;25.51,-26.16,;26.85,-26.94,;28.18,-26.16,;26.85,-28.47,;26.85,-23.85,;26.85,-22.31,;28.18,-24.62,;29.52,-23.85,;29.52,-22.3,;30.85,-21.54,;30.85,-19.99,;32.18,-19.22,;32.18,-17.68,;30.84,-16.91,;33.51,-16.91,;30.85,-24.62,;30.85,-26.15,;32.19,-23.84,;33.51,-24.61,;33.51,-26.15,;34.85,-26.92,;36.18,-26.15,;37.52,-26.92,;37.52,-28.46,;36.19,-29.23,;34.86,-28.46,;34.85,-23.84,;34.85,-22.29,;36.19,-24.61,;37.52,-23.83,;38.85,-24.61,;40.19,-23.84,;38.85,-26.15,)|
Show InChI InChI=1S/C79H104N22O15/c1-4-5-20-56(96-77(116)67(44(2)3)101-68(107)54(80)33-46-25-28-52(102)29-26-46)69(108)91-42-65(104)93-62(37-51-40-86-43-92-51)75(114)98-60(35-47-24-27-48-17-9-10-18-49(48)32-47)73(112)94-58(23-14-31-88-79(84)85)72(111)99-61(36-50-39-89-55-21-12-11-19-53(50)55)74(113)100-63(38-66(105)106)76(115)95-57(22-13-30-87-78(82)83)71(110)97-59(70(109)90-41-64(81)103)34-45-15-7-6-8-16-45/h6-12,15-19,21,24-29,32,39-40,43-44,54,56-63,67,89,102H,4-5,13-14,20,22-23,30-31,33-38,41-42,80H2,1-3H3,(H2,81,103)(H,86,92)(H,90,109)(H,91,108)(H,93,104)(H,94,112)(H,95,115)(H,96,116)(H,97,110)(H,98,114)(H,99,111)(H,100,113)(H,101,107)(H,105,106)(H4,82,83,87)(H4,84,85,88)/t54-,56-,57-,58-,59-,60+,61+,62-,63-,67-/m0/s1
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0.75n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50358562
PNG
(CHEMBL1923665)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,90.95,wD:12.12,4.4,32.32,42.43,57.60,68.71,82.87,101.106,(4.17,-29.27,;2.84,-28.5,;2.84,-26.97,;1.5,-26.19,;1.5,-24.66,;.18,-23.88,;-1.16,-24.65,;-1.16,-26.2,;-2.5,-23.89,;-3.83,-24.66,;-5.16,-23.89,;-5.16,-22.35,;-6.5,-24.66,;-7.83,-23.89,;-6.5,-26.2,;-5.16,-26.97,;-3.83,-26.2,;-2.49,-26.96,;-2.49,-28.5,;-1.15,-29.27,;-3.83,-29.28,;-5.16,-28.51,;-2.5,-22.34,;-1.16,-21.57,;-3.83,-21.58,;2.84,-23.88,;2.84,-22.34,;4.17,-24.65,;5.51,-23.88,;6.84,-24.65,;6.84,-26.18,;8.17,-23.87,;9.5,-24.64,;9.5,-26.18,;10.84,-26.95,;12.31,-26.46,;13.22,-27.7,;12.32,-28.96,;10.85,-28.49,;10.84,-23.87,;10.84,-22.33,;12.18,-24.64,;13.51,-23.87,;13.51,-22.33,;14.27,-20.99,;13.48,-19.67,;14.23,-18.33,;15.78,-18.31,;16.53,-16.98,;18.07,-16.95,;18.86,-18.28,;18.1,-19.62,;16.56,-19.64,;15.81,-20.98,;14.84,-24.64,;14.84,-26.18,;16.17,-23.87,;17.51,-24.63,;17.51,-26.17,;18.85,-26.94,;18.85,-28.48,;20.18,-29.25,;20.18,-30.79,;18.85,-31.55,;21.52,-31.56,;18.85,-23.86,;18.85,-22.32,;20.18,-24.63,;21.51,-23.86,;21.51,-22.31,;22.84,-21.55,;24.09,-22.45,;25.34,-21.55,;24.86,-20.08,;25.63,-18.74,;24.86,-17.41,;23.32,-17.41,;22.55,-18.75,;23.32,-20.08,;22.84,-24.62,;22.84,-26.16,;24.18,-23.85,;25.51,-24.62,;25.51,-26.16,;26.85,-26.94,;28.18,-26.16,;26.85,-28.47,;26.85,-23.85,;26.85,-22.31,;28.18,-24.62,;29.52,-23.85,;29.52,-22.3,;30.85,-21.54,;30.85,-19.99,;32.18,-19.22,;32.18,-17.68,;30.84,-16.91,;33.51,-16.91,;30.85,-24.62,;30.85,-26.15,;32.19,-23.84,;33.51,-24.61,;33.51,-26.15,;34.85,-26.92,;36.18,-26.15,;37.52,-26.92,;37.52,-28.46,;36.19,-29.23,;34.86,-28.46,;34.85,-23.84,;34.85,-22.29,;36.19,-24.61,;37.52,-23.83,;38.85,-24.61,;40.19,-23.84,;38.85,-26.15,)|
Show InChI InChI=1S/C79H104N22O15/c1-4-5-20-56(96-77(116)67(44(2)3)101-68(107)54(80)33-46-25-28-52(102)29-26-46)69(108)91-42-65(104)93-62(37-51-40-86-43-92-51)75(114)98-60(35-47-24-27-48-17-9-10-18-49(48)32-47)73(112)94-58(23-14-31-88-79(84)85)72(111)99-61(36-50-39-89-55-21-12-11-19-53(50)55)74(113)100-63(38-66(105)106)76(115)95-57(22-13-30-87-78(82)83)71(110)97-59(70(109)90-41-64(81)103)34-45-15-7-6-8-16-45/h6-12,15-19,21,24-29,32,39-40,43-44,54,56-63,67,89,102H,4-5,13-14,20,22-23,30-31,33-38,41-42,80H2,1-3H3,(H2,81,103)(H,86,92)(H,90,109)(H,91,108)(H,93,104)(H,94,112)(H,95,115)(H,96,116)(H,97,110)(H,98,114)(H,99,111)(H,100,113)(H,101,107)(H,105,106)(H4,82,83,87)(H4,84,85,88)/t54-,56-,57-,58-,59-,60+,61+,62-,63-,67-/m0/s1
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0.760n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50358564
PNG
(CHEMBL1923667)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:12.12,4.4,32.32,42.43,57.60,68.71,79.83,98.102,wD:8.8,87.91,(2.8,4.52,;1.47,3.75,;1.47,2.22,;.14,1.44,;.14,-.09,;-1.2,-.87,;-2.53,-.09,;-2.53,1.44,;-3.86,-.87,;-5.19,-.09,;-6.53,-.87,;-6.53,-2.4,;-7.86,-.09,;-9.2,-.87,;-7.86,1.44,;-6.53,2.22,;-5.19,1.44,;-3.86,2.22,;-3.86,3.75,;-2.53,4.53,;-5.19,4.53,;-6.53,3.75,;-3.86,-2.4,;-2.53,-3.18,;-5.19,-3.18,;1.47,-.87,;1.47,-2.4,;2.8,-.09,;4.13,-.87,;5.46,-.09,;5.46,1.44,;6.8,-.87,;8.13,-.09,;8.13,1.44,;9.46,2.22,;10.94,1.76,;11.83,3.01,;10.9,4.25,;9.45,3.76,;9.46,-.87,;9.46,-2.4,;10.79,-.09,;12.13,-.87,;12.13,-2.4,;11.36,-3.72,;9.83,-3.7,;9.05,-5.02,;9.81,-6.35,;9.03,-7.67,;9.79,-9.01,;11.34,-9.01,;12.1,-7.68,;11.34,-6.36,;12.11,-5.04,;13.47,-.09,;13.47,1.44,;14.8,-.87,;16.13,-.09,;16.13,1.44,;17.47,2.22,;17.47,3.75,;18.8,4.53,;18.8,6.06,;17.47,6.83,;20.13,6.83,;17.47,-.87,;17.47,-2.4,;18.8,-.09,;20.13,-.87,;20.13,-2.4,;21.46,-3.18,;22.8,-2.4,;24.13,-3.18,;24.13,-4.71,;22.8,-5.48,;21.46,-4.71,;21.46,-.09,;21.46,1.44,;22.8,-.87,;24.13,-.09,;24.13,1.44,;25.46,2.22,;26.79,1.44,;25.46,3.75,;25.46,-.87,;25.46,-2.4,;26.79,-.09,;28.13,-.87,;28.13,-2.4,;29.46,-3.18,;29.46,-4.71,;30.79,-5.48,;30.79,-7.02,;29.46,-7.79,;32.12,-7.79,;29.46,-.09,;29.46,1.44,;30.79,-.87,;32.12,-.09,;32.12,1.44,;33.45,2.22,;34.79,1.44,;36.12,2.22,;36.12,3.75,;34.79,4.53,;33.45,3.75,;33.45,-.87,;33.45,-2.4,;34.79,-.09,;36.12,-.87,;37.46,-.09,;38.79,-.87,;37.46,1.44,)|
Show InChI InChI=1S/C77H103N21O15/c1-4-5-22-54(93-75(113)65(44(2)3)98-66(104)53(78)34-47-26-29-52(99)30-27-47)67(105)88-42-63(101)90-60(38-51-40-84-43-89-51)73(111)96-59(37-48-25-28-49-20-12-13-21-50(49)33-48)71(109)91-56(24-15-32-86-77(82)83)70(108)95-58(36-46-18-10-7-11-19-46)72(110)97-61(39-64(102)103)74(112)92-55(23-14-31-85-76(80)81)69(107)94-57(68(106)87-41-62(79)100)35-45-16-8-6-9-17-45/h6-13,16-21,25-30,33,40,43-44,53-61,65,99H,4-5,14-15,22-24,31-32,34-39,41-42,78H2,1-3H3,(H2,79,100)(H,84,89)(H,87,106)(H,88,105)(H,90,101)(H,91,109)(H,92,112)(H,93,113)(H,94,107)(H,95,108)(H,96,111)(H,97,110)(H,98,104)(H,102,103)(H4,80,81,85)(H4,82,83,86)/t53-,54-,55-,56-,57-,58+,59+,60-,61-,65-/m0/s1
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0.770n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50295069
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21013
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C55H63F6N9O8/c1-31(2)21-43(50(75)68-45(26-36-28-63-42-14-9-8-13-40(36)42)52(77)69(4)30-35-22-37(54(56,57)58)27-38(23-35)55(59,60)61)67-51(76)46-15-10-20-70(46)53(78)44(25-33-11-6-5-7-12-33)66-47(72)29-64-48(73)32(3)65-49(74)41(62)24-34-16-18-39(71)19-17-34/h5-9,11-14,16-19,22-23,27-28,31-32,41,43-46,63,71H,10,15,20-21,24-26,29-30,62H2,1-4H3,(H,64,73)(H,65,74)(H,66,72)(H,67,76)(H,68,75)/t32-,41+,43+,44+,45+,46+/m1/s1
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1.40 -50.5n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21014
PNG
((2S)-2-amino-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50358563
PNG
(CHEMBL1923666)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,106.111,24.25,wD:12.21,4.4,48.48,58.59,73.76,84.87,98.103,117.122,(7.4,-50.38,;6.07,-49.61,;6.07,-48.07,;4.73,-47.3,;4.73,-45.77,;3.4,-44.99,;2.06,-45.76,;2.06,-47.31,;.73,-45,;-.6,-45.77,;-1.93,-45,;-1.93,-43.46,;-3.27,-45.77,;-3.27,-47.31,;-1.93,-48.08,;-.6,-47.3,;.73,-48.07,;.74,-49.61,;2.07,-50.38,;-.6,-50.38,;-1.94,-49.62,;-4.6,-45,;-5.94,-45.77,;-5.94,-47.31,;-7.27,-45,;-8.61,-45.77,;-7.27,-43.47,;-5.94,-42.7,;-5.94,-41.15,;-4.61,-40.38,;-4.61,-38.84,;-3.27,-38.07,;-3.27,-36.53,;-1.94,-38.84,;-.61,-38.07,;.73,-38.84,;2.06,-38.07,;3.38,-37.29,;.73,-43.45,;2.06,-42.68,;-.6,-42.69,;6.07,-44.99,;6.07,-43.45,;7.4,-45.76,;8.73,-44.99,;10.07,-45.76,;10.07,-47.29,;11.4,-44.98,;12.73,-45.75,;12.73,-47.29,;14.07,-48.06,;15.54,-47.57,;16.45,-48.81,;15.55,-50.07,;14.08,-49.6,;14.07,-44.98,;14.07,-43.44,;15.41,-45.75,;16.74,-44.98,;16.74,-43.44,;17.5,-42.1,;16.72,-40.78,;17.46,-39.44,;19.01,-39.42,;19.76,-38.08,;21.3,-38.06,;22.09,-39.39,;21.33,-40.73,;19.79,-40.75,;19.04,-42.09,;18.07,-45.75,;18.07,-47.28,;19.4,-44.98,;20.74,-45.74,;20.74,-47.28,;22.08,-48.05,;22.08,-49.59,;23.41,-50.36,;23.41,-51.89,;22.08,-52.66,;24.75,-52.67,;22.08,-44.97,;22.08,-43.43,;23.41,-45.74,;24.74,-44.97,;24.74,-43.42,;26.07,-42.65,;27.32,-43.56,;28.57,-42.65,;28.09,-41.19,;28.86,-39.85,;28.09,-38.52,;26.55,-38.52,;25.78,-39.86,;26.55,-41.19,;26.07,-45.73,;26.07,-47.27,;27.41,-44.96,;28.74,-45.73,;28.74,-47.27,;30.08,-48.04,;31.41,-47.27,;30.08,-49.58,;30.08,-44.96,;30.08,-43.42,;31.41,-45.73,;32.75,-44.96,;32.75,-43.41,;34.08,-42.65,;34.08,-41.1,;35.41,-40.33,;35.41,-38.79,;34.07,-38.01,;36.74,-38.02,;34.08,-45.73,;34.08,-47.26,;35.42,-44.95,;36.74,-45.72,;36.74,-47.26,;38.09,-48.03,;39.42,-47.26,;40.75,-48.03,;40.76,-49.57,;39.42,-50.34,;38.09,-49.56,;38.09,-44.95,;38.09,-43.4,;39.42,-45.72,;40.75,-44.94,;42.08,-45.72,;43.42,-44.95,;42.08,-47.25,)|
Show InChI InChI=1S/C91H122N24O17/c1-5-7-10-31-75(118)99-38-18-17-26-63(92)79(122)110-69(43-55-33-36-61(116)37-34-55)88(131)115-78(53(3)4)89(132)109-65(27-8-6-2)80(123)104-51-76(119)106-72(46-60-49-98-52-105-60)86(129)112-70(44-56-32-35-57-23-13-14-24-58(57)41-56)84(127)107-67(30-20-40-101-91(96)97)83(126)113-71(45-59-48-102-64-28-16-15-25-62(59)64)85(128)114-73(47-77(120)121)87(130)108-66(29-19-39-100-90(94)95)82(125)111-68(81(124)103-50-74(93)117)42-54-21-11-9-12-22-54/h1,9,11-16,21-25,28,32-37,41,48-49,52-53,63,65-73,78,102,116H,6-8,10,17-20,26-27,29-31,38-40,42-47,50-51,92H2,2-4H3,(H2,93,117)(H,98,105)(H,99,118)(H,103,124)(H,104,123)(H,106,119)(H,107,127)(H,108,130)(H,109,132)(H,110,122)(H,111,125)(H,112,129)(H,113,126)(H,114,128)(H,115,131)(H,120,121)(H4,94,95,100)(H4,96,97,101)/t63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,78-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21014
PNG
((2S)-2-amino-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
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1.40 -50.5n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM21007
PNG
(C-terminal modified bifunctional peptide, 1 | H-Ty...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H60F6N8O9/c1-30(2)20-42(49(73)67-44(25-35-27-62-41-13-8-7-12-39(35)41)52(76)77-29-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)66-50(74)45-14-9-19-68(45)51(75)43(24-32-10-5-4-6-11-32)65-46(70)28-63-47(71)31(3)64-48(72)40(61)23-33-15-17-38(69)18-16-33/h4-8,10-13,15-18,21-22,26-27,30-31,40,42-45,62,69H,9,14,19-20,23-25,28-29,61H2,1-3H3,(H,63,71)(H,64,72)(H,65,70)(H,66,74)(H,67,73)/t31-,40+,42+,43+,44+,45+/m1/s1
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1.60 -50.2n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21011
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C53H65N9O8/c1-33(2)26-43(50(67)60-45(29-38-30-55-42-19-12-11-18-40(38)42)52(69)61(4)32-37-16-9-6-10-17-37)59-51(68)46-20-13-25-62(46)53(70)44(28-35-14-7-5-8-15-35)58-47(64)31-56-48(65)34(3)57-49(66)41(54)27-36-21-23-39(63)24-22-36/h5-12,14-19,21-24,30,33-34,41,43-46,55,63H,13,20,25-29,31-32,54H2,1-4H3,(H,56,65)(H,57,66)(H,58,64)(H,59,68)(H,60,67)/t34-,41+,43+,44+,45+,46+/m1/s1
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1.60 -50.2n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50358563
PNG
(CHEMBL1923666)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,106.111,24.25,wD:12.21,4.4,48.48,58.59,73.76,84.87,98.103,117.122,(7.4,-50.38,;6.07,-49.61,;6.07,-48.07,;4.73,-47.3,;4.73,-45.77,;3.4,-44.99,;2.06,-45.76,;2.06,-47.31,;.73,-45,;-.6,-45.77,;-1.93,-45,;-1.93,-43.46,;-3.27,-45.77,;-3.27,-47.31,;-1.93,-48.08,;-.6,-47.3,;.73,-48.07,;.74,-49.61,;2.07,-50.38,;-.6,-50.38,;-1.94,-49.62,;-4.6,-45,;-5.94,-45.77,;-5.94,-47.31,;-7.27,-45,;-8.61,-45.77,;-7.27,-43.47,;-5.94,-42.7,;-5.94,-41.15,;-4.61,-40.38,;-4.61,-38.84,;-3.27,-38.07,;-3.27,-36.53,;-1.94,-38.84,;-.61,-38.07,;.73,-38.84,;2.06,-38.07,;3.38,-37.29,;.73,-43.45,;2.06,-42.68,;-.6,-42.69,;6.07,-44.99,;6.07,-43.45,;7.4,-45.76,;8.73,-44.99,;10.07,-45.76,;10.07,-47.29,;11.4,-44.98,;12.73,-45.75,;12.73,-47.29,;14.07,-48.06,;15.54,-47.57,;16.45,-48.81,;15.55,-50.07,;14.08,-49.6,;14.07,-44.98,;14.07,-43.44,;15.41,-45.75,;16.74,-44.98,;16.74,-43.44,;17.5,-42.1,;16.72,-40.78,;17.46,-39.44,;19.01,-39.42,;19.76,-38.08,;21.3,-38.06,;22.09,-39.39,;21.33,-40.73,;19.79,-40.75,;19.04,-42.09,;18.07,-45.75,;18.07,-47.28,;19.4,-44.98,;20.74,-45.74,;20.74,-47.28,;22.08,-48.05,;22.08,-49.59,;23.41,-50.36,;23.41,-51.89,;22.08,-52.66,;24.75,-52.67,;22.08,-44.97,;22.08,-43.43,;23.41,-45.74,;24.74,-44.97,;24.74,-43.42,;26.07,-42.65,;27.32,-43.56,;28.57,-42.65,;28.09,-41.19,;28.86,-39.85,;28.09,-38.52,;26.55,-38.52,;25.78,-39.86,;26.55,-41.19,;26.07,-45.73,;26.07,-47.27,;27.41,-44.96,;28.74,-45.73,;28.74,-47.27,;30.08,-48.04,;31.41,-47.27,;30.08,-49.58,;30.08,-44.96,;30.08,-43.42,;31.41,-45.73,;32.75,-44.96,;32.75,-43.41,;34.08,-42.65,;34.08,-41.1,;35.41,-40.33,;35.41,-38.79,;34.07,-38.01,;36.74,-38.02,;34.08,-45.73,;34.08,-47.26,;35.42,-44.95,;36.74,-45.72,;36.74,-47.26,;38.09,-48.03,;39.42,-47.26,;40.75,-48.03,;40.76,-49.57,;39.42,-50.34,;38.09,-49.56,;38.09,-44.95,;38.09,-43.4,;39.42,-45.72,;40.75,-44.94,;42.08,-45.72,;43.42,-44.95,;42.08,-47.25,)|
Show InChI InChI=1S/C91H122N24O17/c1-5-7-10-31-75(118)99-38-18-17-26-63(92)79(122)110-69(43-55-33-36-61(116)37-34-55)88(131)115-78(53(3)4)89(132)109-65(27-8-6-2)80(123)104-51-76(119)106-72(46-60-49-98-52-105-60)86(129)112-70(44-56-32-35-57-23-13-14-24-58(57)41-56)84(127)107-67(30-20-40-101-91(96)97)83(126)113-71(45-59-48-102-64-28-16-15-25-62(59)64)85(128)114-73(47-77(120)121)87(130)108-66(29-19-39-100-90(94)95)82(125)111-68(81(124)103-50-74(93)117)42-54-21-11-9-12-22-54/h1,9,11-16,21-25,28,32-37,41,48-49,52-53,63,65-73,78,102,116H,6-8,10,17-20,26-27,29-31,38-40,42-47,50-51,92H2,2-4H3,(H2,93,117)(H,98,105)(H,99,118)(H,103,124)(H,104,123)(H,106,119)(H,107,127)(H,108,130)(H,109,132)(H,110,122)(H,111,125)(H,112,129)(H,113,126)(H,114,128)(H,115,131)(H,120,121)(H4,94,95,100)(H4,96,97,101)/t63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,78-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295071
PNG
((S)-2-((S)-2-(2-((R)-2-((S)-2-amino-3-(4-hydroxyph...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C64H80F6N10O15/c1-5-6-15-45(77-60(92)47(25-35-12-8-7-9-13-35)76-51(83)30-74-55(87)34(4)75-56(88)43(71)24-36-17-19-41(82)20-18-36)58(90)80-49(32-94-62-54(86)53(85)52(84)50(31-81)95-62)61(93)78-46(21-33(2)3)59(91)79-48(26-38-29-72-44-16-11-10-14-42(38)44)57(89)73-28-37-22-39(63(65,66)67)27-40(23-37)64(68,69)70/h7-14,16-20,22-23,27,29,33-34,43,45-50,52-54,62,72,81-82,84-86H,5-6,15,21,24-26,28,30-32,71H2,1-4H3,(H,73,89)(H,74,87)(H,75,88)(H,76,83)(H,77,92)(H,78,93)(H,79,91)(H,80,90)/t34-,43+,45+,46+,47+,48+,49+,50-,52-,53+,54-,62-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358560
PNG
(CHEMBL1923663)
Show SMILES CC(=O)N[C@@H](CCc1ccccc1)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(N)=O |r,wU:26.27,37.39,16.16,wD:48.50,4.3,(-5.47,-21.29,;-4.14,-22.06,;-4.14,-23.6,;-2.81,-21.28,;-1.47,-22.05,;-1.47,-23.59,;-.13,-24.36,;-.13,-25.9,;-1.46,-26.66,;-1.46,-28.2,;-.12,-28.97,;1.21,-28.19,;1.2,-26.66,;-.14,-21.28,;-.14,-19.74,;1.2,-22.05,;2.52,-21.28,;2.52,-19.74,;3.86,-18.96,;5.34,-19.43,;6.22,-18.17,;5.3,-16.94,;3.84,-17.43,;3.86,-22.05,;3.86,-23.59,;5.19,-21.28,;6.53,-22.05,;6.53,-23.59,;7.86,-24.36,;9.19,-23.6,;10.53,-24.37,;10.52,-25.91,;9.19,-26.68,;7.85,-25.91,;7.86,-21.28,;7.86,-19.75,;9.2,-22.05,;10.53,-21.29,;10.53,-19.75,;11.86,-18.98,;11.86,-17.44,;13.2,-16.67,;13.2,-15.13,;11.87,-14.36,;14.54,-14.36,;11.86,-22.06,;11.86,-23.6,;13.19,-21.29,;14.53,-22.06,;14.53,-23.6,;15.86,-24.37,;17.11,-23.48,;18.35,-24.39,;17.87,-25.85,;18.64,-27.18,;17.86,-28.52,;16.32,-28.51,;15.55,-27.17,;16.33,-25.84,;15.86,-21.29,;17.2,-22.06,;15.86,-19.75,)|
Show InChI InChI=1S/C44H54N12O6/c1-27(57)52-35(19-18-28-11-4-2-5-12-28)41(60)56-38(23-31-25-48-26-51-31)43(62)55-37(21-29-13-6-3-7-14-29)42(61)53-34(17-10-20-49-44(46)47)40(59)54-36(39(45)58)22-30-24-50-33-16-9-8-15-32(30)33/h2-9,11-16,24-26,34-38,50H,10,17-23H2,1H3,(H2,45,58)(H,48,51)(H,52,57)(H,53,61)(H,54,59)(H,55,62)(H,56,60)(H4,46,47,49)/t34-,35-,36-,37+,38-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50121900
PNG
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)
Show SMILES CCCC[C@H](NC(=O)C(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/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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1.80n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358562
PNG
(CHEMBL1923665)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,90.95,wD:12.12,4.4,32.32,42.43,57.60,68.71,82.87,101.106,(4.17,-29.27,;2.84,-28.5,;2.84,-26.97,;1.5,-26.19,;1.5,-24.66,;.18,-23.88,;-1.16,-24.65,;-1.16,-26.2,;-2.5,-23.89,;-3.83,-24.66,;-5.16,-23.89,;-5.16,-22.35,;-6.5,-24.66,;-7.83,-23.89,;-6.5,-26.2,;-5.16,-26.97,;-3.83,-26.2,;-2.49,-26.96,;-2.49,-28.5,;-1.15,-29.27,;-3.83,-29.28,;-5.16,-28.51,;-2.5,-22.34,;-1.16,-21.57,;-3.83,-21.58,;2.84,-23.88,;2.84,-22.34,;4.17,-24.65,;5.51,-23.88,;6.84,-24.65,;6.84,-26.18,;8.17,-23.87,;9.5,-24.64,;9.5,-26.18,;10.84,-26.95,;12.31,-26.46,;13.22,-27.7,;12.32,-28.96,;10.85,-28.49,;10.84,-23.87,;10.84,-22.33,;12.18,-24.64,;13.51,-23.87,;13.51,-22.33,;14.27,-20.99,;13.48,-19.67,;14.23,-18.33,;15.78,-18.31,;16.53,-16.98,;18.07,-16.95,;18.86,-18.28,;18.1,-19.62,;16.56,-19.64,;15.81,-20.98,;14.84,-24.64,;14.84,-26.18,;16.17,-23.87,;17.51,-24.63,;17.51,-26.17,;18.85,-26.94,;18.85,-28.48,;20.18,-29.25,;20.18,-30.79,;18.85,-31.55,;21.52,-31.56,;18.85,-23.86,;18.85,-22.32,;20.18,-24.63,;21.51,-23.86,;21.51,-22.31,;22.84,-21.55,;24.09,-22.45,;25.34,-21.55,;24.86,-20.08,;25.63,-18.74,;24.86,-17.41,;23.32,-17.41,;22.55,-18.75,;23.32,-20.08,;22.84,-24.62,;22.84,-26.16,;24.18,-23.85,;25.51,-24.62,;25.51,-26.16,;26.85,-26.94,;28.18,-26.16,;26.85,-28.47,;26.85,-23.85,;26.85,-22.31,;28.18,-24.62,;29.52,-23.85,;29.52,-22.3,;30.85,-21.54,;30.85,-19.99,;32.18,-19.22,;32.18,-17.68,;30.84,-16.91,;33.51,-16.91,;30.85,-24.62,;30.85,-26.15,;32.19,-23.84,;33.51,-24.61,;33.51,-26.15,;34.85,-26.92,;36.18,-26.15,;37.52,-26.92,;37.52,-28.46,;36.19,-29.23,;34.86,-28.46,;34.85,-23.84,;34.85,-22.29,;36.19,-24.61,;37.52,-23.83,;38.85,-24.61,;40.19,-23.84,;38.85,-26.15,)|
Show InChI InChI=1S/C79H104N22O15/c1-4-5-20-56(96-77(116)67(44(2)3)101-68(107)54(80)33-46-25-28-52(102)29-26-46)69(108)91-42-65(104)93-62(37-51-40-86-43-92-51)75(114)98-60(35-47-24-27-48-17-9-10-18-49(48)32-47)73(112)94-58(23-14-31-88-79(84)85)72(111)99-61(36-50-39-89-55-21-12-11-19-53(50)55)74(113)100-63(38-66(105)106)76(115)95-57(22-13-30-87-78(82)83)71(110)97-59(70(109)90-41-64(81)103)34-45-15-7-6-8-16-45/h6-12,15-19,21,24-29,32,39-40,43-44,54,56-63,67,89,102H,4-5,13-14,20,22-23,30-31,33-38,41-42,80H2,1-3H3,(H2,81,103)(H,86,92)(H,90,109)(H,91,108)(H,93,104)(H,94,112)(H,95,115)(H,96,116)(H,97,110)(H,98,114)(H,99,111)(H,100,113)(H,101,107)(H,105,106)(H4,82,83,87)(H4,84,85,88)/t54-,56-,57-,58-,59-,60+,61+,62-,63-,67-/m0/s1
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2n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358563
PNG
(CHEMBL1923666)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,106.111,24.25,wD:12.21,4.4,48.48,58.59,73.76,84.87,98.103,117.122,(7.4,-50.38,;6.07,-49.61,;6.07,-48.07,;4.73,-47.3,;4.73,-45.77,;3.4,-44.99,;2.06,-45.76,;2.06,-47.31,;.73,-45,;-.6,-45.77,;-1.93,-45,;-1.93,-43.46,;-3.27,-45.77,;-3.27,-47.31,;-1.93,-48.08,;-.6,-47.3,;.73,-48.07,;.74,-49.61,;2.07,-50.38,;-.6,-50.38,;-1.94,-49.62,;-4.6,-45,;-5.94,-45.77,;-5.94,-47.31,;-7.27,-45,;-8.61,-45.77,;-7.27,-43.47,;-5.94,-42.7,;-5.94,-41.15,;-4.61,-40.38,;-4.61,-38.84,;-3.27,-38.07,;-3.27,-36.53,;-1.94,-38.84,;-.61,-38.07,;.73,-38.84,;2.06,-38.07,;3.38,-37.29,;.73,-43.45,;2.06,-42.68,;-.6,-42.69,;6.07,-44.99,;6.07,-43.45,;7.4,-45.76,;8.73,-44.99,;10.07,-45.76,;10.07,-47.29,;11.4,-44.98,;12.73,-45.75,;12.73,-47.29,;14.07,-48.06,;15.54,-47.57,;16.45,-48.81,;15.55,-50.07,;14.08,-49.6,;14.07,-44.98,;14.07,-43.44,;15.41,-45.75,;16.74,-44.98,;16.74,-43.44,;17.5,-42.1,;16.72,-40.78,;17.46,-39.44,;19.01,-39.42,;19.76,-38.08,;21.3,-38.06,;22.09,-39.39,;21.33,-40.73,;19.79,-40.75,;19.04,-42.09,;18.07,-45.75,;18.07,-47.28,;19.4,-44.98,;20.74,-45.74,;20.74,-47.28,;22.08,-48.05,;22.08,-49.59,;23.41,-50.36,;23.41,-51.89,;22.08,-52.66,;24.75,-52.67,;22.08,-44.97,;22.08,-43.43,;23.41,-45.74,;24.74,-44.97,;24.74,-43.42,;26.07,-42.65,;27.32,-43.56,;28.57,-42.65,;28.09,-41.19,;28.86,-39.85,;28.09,-38.52,;26.55,-38.52,;25.78,-39.86,;26.55,-41.19,;26.07,-45.73,;26.07,-47.27,;27.41,-44.96,;28.74,-45.73,;28.74,-47.27,;30.08,-48.04,;31.41,-47.27,;30.08,-49.58,;30.08,-44.96,;30.08,-43.42,;31.41,-45.73,;32.75,-44.96,;32.75,-43.41,;34.08,-42.65,;34.08,-41.1,;35.41,-40.33,;35.41,-38.79,;34.07,-38.01,;36.74,-38.02,;34.08,-45.73,;34.08,-47.26,;35.42,-44.95,;36.74,-45.72,;36.74,-47.26,;38.09,-48.03,;39.42,-47.26,;40.75,-48.03,;40.76,-49.57,;39.42,-50.34,;38.09,-49.56,;38.09,-44.95,;38.09,-43.4,;39.42,-45.72,;40.75,-44.94,;42.08,-45.72,;43.42,-44.95,;42.08,-47.25,)|
Show InChI InChI=1S/C91H122N24O17/c1-5-7-10-31-75(118)99-38-18-17-26-63(92)79(122)110-69(43-55-33-36-61(116)37-34-55)88(131)115-78(53(3)4)89(132)109-65(27-8-6-2)80(123)104-51-76(119)106-72(46-60-49-98-52-105-60)86(129)112-70(44-56-32-35-57-23-13-14-24-58(57)41-56)84(127)107-67(30-20-40-101-91(96)97)83(126)113-71(45-59-48-102-64-28-16-15-25-62(59)64)85(128)114-73(47-77(120)121)87(130)108-66(29-19-39-100-90(94)95)82(125)111-68(81(124)103-50-74(93)117)42-54-21-11-9-12-22-54/h1,9,11-16,21-25,28,32-37,41,48-49,52-53,63,65-73,78,102,116H,6-8,10,17-20,26-27,29-31,38-40,42-47,50-51,92H2,2-4H3,(H2,93,117)(H,98,105)(H,99,118)(H,103,124)(H,104,123)(H,106,119)(H,107,127)(H,108,130)(H,109,132)(H,110,122)(H,111,125)(H,112,129)(H,113,126)(H,114,128)(H,115,131)(H,120,121)(H4,94,95,100)(H4,96,97,101)/t63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,78-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21014
PNG
((2S)-2-amino-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
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2.60n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21014
PNG
((2S)-2-amino-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
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2.60 -49.0n/an/a 1.10n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50358565
PNG
(CHEMBL1923668)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:4.4,48.48,58.59,73.76,84.87,95.99,114.118,12.21,wD:103.107,24.25,8.8,(4.96,-14.18,;3.63,-14.95,;3.63,-16.49,;2.3,-17.26,;2.3,-18.8,;.96,-19.58,;-.38,-18.8,;-.38,-17.26,;-1.71,-19.58,;-3.05,-18.8,;-4.39,-19.58,;-4.39,-21.11,;-5.72,-18.8,;-5.72,-17.26,;-4.39,-16.49,;-3.05,-17.26,;-1.71,-16.49,;-1.71,-14.95,;-.38,-14.17,;-3.05,-14.17,;-4.39,-14.95,;-7.06,-19.58,;-8.39,-18.81,;-8.4,-17.28,;-9.72,-19.59,;-11.06,-18.82,;-9.72,-21.12,;-8.38,-21.89,;-8.38,-23.43,;-7.04,-24.19,;-7.04,-25.73,;-5.7,-26.49,;-5.7,-28.03,;-4.37,-25.72,;-3.04,-26.48,;-1.71,-25.71,;-.38,-26.47,;.95,-27.24,;-1.71,-21.11,;-.38,-21.89,;-3.05,-21.89,;3.63,-19.58,;3.63,-21.11,;4.97,-18.8,;6.3,-19.58,;7.63,-18.8,;7.63,-17.26,;8.98,-19.58,;10.31,-18.8,;10.31,-17.26,;11.65,-16.49,;13.12,-16.94,;14.01,-15.69,;13.08,-14.45,;11.63,-14.94,;11.65,-19.58,;11.65,-21.11,;12.98,-18.8,;14.32,-19.58,;14.32,-21.11,;13.54,-22.44,;12.01,-22.42,;11.23,-23.74,;11.99,-25.07,;11.21,-26.4,;11.98,-27.74,;13.52,-27.74,;14.29,-26.41,;13.53,-25.08,;14.3,-23.76,;15.66,-18.8,;15.66,-17.26,;16.99,-19.58,;18.32,-18.8,;18.32,-17.26,;19.67,-16.49,;19.67,-14.95,;21,-14.17,;21,-12.63,;19.67,-11.86,;22.33,-11.86,;19.67,-19.58,;19.67,-21.11,;21,-18.8,;22.33,-19.58,;22.33,-21.11,;23.67,-21.89,;25.01,-21.11,;26.35,-21.89,;26.35,-23.43,;25.01,-24.21,;23.67,-23.43,;23.67,-18.8,;23.67,-17.26,;25.01,-19.58,;26.35,-18.8,;26.35,-17.26,;27.68,-16.49,;29.01,-17.26,;27.68,-14.95,;27.68,-19.58,;27.68,-21.11,;29.01,-18.8,;30.36,-19.58,;30.36,-21.11,;31.69,-21.89,;31.69,-23.43,;33.02,-24.21,;33.02,-25.74,;31.69,-26.52,;34.36,-26.52,;31.69,-18.8,;31.69,-17.26,;33.02,-19.58,;34.36,-18.8,;34.36,-17.26,;35.69,-16.49,;37.04,-17.26,;38.37,-16.49,;38.37,-14.95,;37.04,-14.17,;35.69,-14.95,;35.69,-19.58,;35.69,-21.11,;37.04,-18.8,;38.37,-19.58,;39.7,-18.8,;41.04,-19.58,;39.7,-17.26,)|
Show InChI InChI=1S/C89H121N23O17/c1-5-7-11-32-73(115)97-39-19-18-28-62(90)77(119)107-68(45-56-34-37-61(113)38-35-56)86(128)112-76(53(3)4)87(129)106-63(29-8-6-2)78(120)101-51-74(116)103-70(47-60-49-96-52-102-60)84(126)110-69(46-57-33-36-58-26-16-17-27-59(58)42-57)82(124)104-65(31-21-41-99-89(94)95)81(123)109-67(44-55-24-14-10-15-25-55)83(125)111-71(48-75(117)118)85(127)105-64(30-20-40-98-88(92)93)80(122)108-66(79(121)100-50-72(91)114)43-54-22-12-9-13-23-54/h1,9-10,12-17,22-27,33-38,42,49,52-53,62-71,76,113H,6-8,11,18-21,28-32,39-41,43-48,50-51,90H2,2-4H3,(H2,91,114)(H,96,102)(H,97,115)(H,100,121)(H,101,120)(H,103,116)(H,104,124)(H,105,127)(H,106,129)(H,107,119)(H,108,122)(H,109,123)(H,110,126)(H,111,125)(H,112,128)(H,117,118)(H4,92,93,98)(H4,94,95,99)/t62-,63-,64-,65-,66-,67+,68-,69+,70-,71-,76-/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.90n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358565
PNG
(CHEMBL1923668)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:4.4,48.48,58.59,73.76,84.87,95.99,114.118,12.21,wD:103.107,24.25,8.8,(4.96,-14.18,;3.63,-14.95,;3.63,-16.49,;2.3,-17.26,;2.3,-18.8,;.96,-19.58,;-.38,-18.8,;-.38,-17.26,;-1.71,-19.58,;-3.05,-18.8,;-4.39,-19.58,;-4.39,-21.11,;-5.72,-18.8,;-5.72,-17.26,;-4.39,-16.49,;-3.05,-17.26,;-1.71,-16.49,;-1.71,-14.95,;-.38,-14.17,;-3.05,-14.17,;-4.39,-14.95,;-7.06,-19.58,;-8.39,-18.81,;-8.4,-17.28,;-9.72,-19.59,;-11.06,-18.82,;-9.72,-21.12,;-8.38,-21.89,;-8.38,-23.43,;-7.04,-24.19,;-7.04,-25.73,;-5.7,-26.49,;-5.7,-28.03,;-4.37,-25.72,;-3.04,-26.48,;-1.71,-25.71,;-.38,-26.47,;.95,-27.24,;-1.71,-21.11,;-.38,-21.89,;-3.05,-21.89,;3.63,-19.58,;3.63,-21.11,;4.97,-18.8,;6.3,-19.58,;7.63,-18.8,;7.63,-17.26,;8.98,-19.58,;10.31,-18.8,;10.31,-17.26,;11.65,-16.49,;13.12,-16.94,;14.01,-15.69,;13.08,-14.45,;11.63,-14.94,;11.65,-19.58,;11.65,-21.11,;12.98,-18.8,;14.32,-19.58,;14.32,-21.11,;13.54,-22.44,;12.01,-22.42,;11.23,-23.74,;11.99,-25.07,;11.21,-26.4,;11.98,-27.74,;13.52,-27.74,;14.29,-26.41,;13.53,-25.08,;14.3,-23.76,;15.66,-18.8,;15.66,-17.26,;16.99,-19.58,;18.32,-18.8,;18.32,-17.26,;19.67,-16.49,;19.67,-14.95,;21,-14.17,;21,-12.63,;19.67,-11.86,;22.33,-11.86,;19.67,-19.58,;19.67,-21.11,;21,-18.8,;22.33,-19.58,;22.33,-21.11,;23.67,-21.89,;25.01,-21.11,;26.35,-21.89,;26.35,-23.43,;25.01,-24.21,;23.67,-23.43,;23.67,-18.8,;23.67,-17.26,;25.01,-19.58,;26.35,-18.8,;26.35,-17.26,;27.68,-16.49,;29.01,-17.26,;27.68,-14.95,;27.68,-19.58,;27.68,-21.11,;29.01,-18.8,;30.36,-19.58,;30.36,-21.11,;31.69,-21.89,;31.69,-23.43,;33.02,-24.21,;33.02,-25.74,;31.69,-26.52,;34.36,-26.52,;31.69,-18.8,;31.69,-17.26,;33.02,-19.58,;34.36,-18.8,;34.36,-17.26,;35.69,-16.49,;37.04,-17.26,;38.37,-16.49,;38.37,-14.95,;37.04,-14.17,;35.69,-14.95,;35.69,-19.58,;35.69,-21.11,;37.04,-18.8,;38.37,-19.58,;39.7,-18.8,;41.04,-19.58,;39.7,-17.26,)|
Show InChI InChI=1S/C89H121N23O17/c1-5-7-11-32-73(115)97-39-19-18-28-62(90)77(119)107-68(45-56-34-37-61(113)38-35-56)86(128)112-76(53(3)4)87(129)106-63(29-8-6-2)78(120)101-51-74(116)103-70(47-60-49-96-52-102-60)84(126)110-69(46-57-33-36-58-26-16-17-27-59(58)42-57)82(124)104-65(31-21-41-99-89(94)95)81(123)109-67(44-55-24-14-10-15-25-55)83(125)111-71(48-75(117)118)85(127)105-64(30-20-40-98-88(92)93)80(122)108-66(79(121)100-50-72(91)114)43-54-22-12-9-13-23-54/h1,9-10,12-17,22-27,33-38,42,49,52-53,62-71,76,113H,6-8,11,18-21,28-32,39-41,43-48,50-51,90H2,2-4H3,(H2,91,114)(H,96,102)(H,97,115)(H,100,121)(H,101,120)(H,103,116)(H,104,124)(H,105,127)(H,106,129)(H,107,119)(H,108,122)(H,109,123)(H,110,126)(H,111,125)(H,112,128)(H,117,118)(H4,92,93,98)(H4,94,95,99)/t62-,63-,64-,65-,66-,67+,68-,69+,70-,71-,76-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.20n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50358565
PNG
(CHEMBL1923668)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:4.4,48.48,58.59,73.76,84.87,95.99,114.118,12.21,wD:103.107,24.25,8.8,(4.96,-14.18,;3.63,-14.95,;3.63,-16.49,;2.3,-17.26,;2.3,-18.8,;.96,-19.58,;-.38,-18.8,;-.38,-17.26,;-1.71,-19.58,;-3.05,-18.8,;-4.39,-19.58,;-4.39,-21.11,;-5.72,-18.8,;-5.72,-17.26,;-4.39,-16.49,;-3.05,-17.26,;-1.71,-16.49,;-1.71,-14.95,;-.38,-14.17,;-3.05,-14.17,;-4.39,-14.95,;-7.06,-19.58,;-8.39,-18.81,;-8.4,-17.28,;-9.72,-19.59,;-11.06,-18.82,;-9.72,-21.12,;-8.38,-21.89,;-8.38,-23.43,;-7.04,-24.19,;-7.04,-25.73,;-5.7,-26.49,;-5.7,-28.03,;-4.37,-25.72,;-3.04,-26.48,;-1.71,-25.71,;-.38,-26.47,;.95,-27.24,;-1.71,-21.11,;-.38,-21.89,;-3.05,-21.89,;3.63,-19.58,;3.63,-21.11,;4.97,-18.8,;6.3,-19.58,;7.63,-18.8,;7.63,-17.26,;8.98,-19.58,;10.31,-18.8,;10.31,-17.26,;11.65,-16.49,;13.12,-16.94,;14.01,-15.69,;13.08,-14.45,;11.63,-14.94,;11.65,-19.58,;11.65,-21.11,;12.98,-18.8,;14.32,-19.58,;14.32,-21.11,;13.54,-22.44,;12.01,-22.42,;11.23,-23.74,;11.99,-25.07,;11.21,-26.4,;11.98,-27.74,;13.52,-27.74,;14.29,-26.41,;13.53,-25.08,;14.3,-23.76,;15.66,-18.8,;15.66,-17.26,;16.99,-19.58,;18.32,-18.8,;18.32,-17.26,;19.67,-16.49,;19.67,-14.95,;21,-14.17,;21,-12.63,;19.67,-11.86,;22.33,-11.86,;19.67,-19.58,;19.67,-21.11,;21,-18.8,;22.33,-19.58,;22.33,-21.11,;23.67,-21.89,;25.01,-21.11,;26.35,-21.89,;26.35,-23.43,;25.01,-24.21,;23.67,-23.43,;23.67,-18.8,;23.67,-17.26,;25.01,-19.58,;26.35,-18.8,;26.35,-17.26,;27.68,-16.49,;29.01,-17.26,;27.68,-14.95,;27.68,-19.58,;27.68,-21.11,;29.01,-18.8,;30.36,-19.58,;30.36,-21.11,;31.69,-21.89,;31.69,-23.43,;33.02,-24.21,;33.02,-25.74,;31.69,-26.52,;34.36,-26.52,;31.69,-18.8,;31.69,-17.26,;33.02,-19.58,;34.36,-18.8,;34.36,-17.26,;35.69,-16.49,;37.04,-17.26,;38.37,-16.49,;38.37,-14.95,;37.04,-14.17,;35.69,-14.95,;35.69,-19.58,;35.69,-21.11,;37.04,-18.8,;38.37,-19.58,;39.7,-18.8,;41.04,-19.58,;39.7,-17.26,)|
Show InChI InChI=1S/C89H121N23O17/c1-5-7-11-32-73(115)97-39-19-18-28-62(90)77(119)107-68(45-56-34-37-61(113)38-35-56)86(128)112-76(53(3)4)87(129)106-63(29-8-6-2)78(120)101-51-74(116)103-70(47-60-49-96-52-102-60)84(126)110-69(46-57-33-36-58-26-16-17-27-59(58)42-57)82(124)104-65(31-21-41-99-89(94)95)81(123)109-67(44-55-24-14-10-15-25-55)83(125)111-71(48-75(117)118)85(127)105-64(30-20-40-98-88(92)93)80(122)108-66(79(121)100-50-72(91)114)43-54-22-12-9-13-23-54/h1,9-10,12-17,22-27,33-38,42,49,52-53,62-71,76,113H,6-8,11,18-21,28-32,39-41,43-48,50-51,90H2,2-4H3,(H2,91,114)(H,96,102)(H,97,115)(H,100,121)(H,101,120)(H,103,116)(H,104,124)(H,105,127)(H,106,129)(H,107,119)(H,108,122)(H,109,123)(H,110,126)(H,111,125)(H,112,128)(H,117,118)(H4,92,93,98)(H4,94,95,99)/t62-,63-,64-,65-,66-,67+,68-,69+,70-,71-,76-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.40n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358564
PNG
(CHEMBL1923667)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:12.12,4.4,32.32,42.43,57.60,68.71,79.83,98.102,wD:8.8,87.91,(2.8,4.52,;1.47,3.75,;1.47,2.22,;.14,1.44,;.14,-.09,;-1.2,-.87,;-2.53,-.09,;-2.53,1.44,;-3.86,-.87,;-5.19,-.09,;-6.53,-.87,;-6.53,-2.4,;-7.86,-.09,;-9.2,-.87,;-7.86,1.44,;-6.53,2.22,;-5.19,1.44,;-3.86,2.22,;-3.86,3.75,;-2.53,4.53,;-5.19,4.53,;-6.53,3.75,;-3.86,-2.4,;-2.53,-3.18,;-5.19,-3.18,;1.47,-.87,;1.47,-2.4,;2.8,-.09,;4.13,-.87,;5.46,-.09,;5.46,1.44,;6.8,-.87,;8.13,-.09,;8.13,1.44,;9.46,2.22,;10.94,1.76,;11.83,3.01,;10.9,4.25,;9.45,3.76,;9.46,-.87,;9.46,-2.4,;10.79,-.09,;12.13,-.87,;12.13,-2.4,;11.36,-3.72,;9.83,-3.7,;9.05,-5.02,;9.81,-6.35,;9.03,-7.67,;9.79,-9.01,;11.34,-9.01,;12.1,-7.68,;11.34,-6.36,;12.11,-5.04,;13.47,-.09,;13.47,1.44,;14.8,-.87,;16.13,-.09,;16.13,1.44,;17.47,2.22,;17.47,3.75,;18.8,4.53,;18.8,6.06,;17.47,6.83,;20.13,6.83,;17.47,-.87,;17.47,-2.4,;18.8,-.09,;20.13,-.87,;20.13,-2.4,;21.46,-3.18,;22.8,-2.4,;24.13,-3.18,;24.13,-4.71,;22.8,-5.48,;21.46,-4.71,;21.46,-.09,;21.46,1.44,;22.8,-.87,;24.13,-.09,;24.13,1.44,;25.46,2.22,;26.79,1.44,;25.46,3.75,;25.46,-.87,;25.46,-2.4,;26.79,-.09,;28.13,-.87,;28.13,-2.4,;29.46,-3.18,;29.46,-4.71,;30.79,-5.48,;30.79,-7.02,;29.46,-7.79,;32.12,-7.79,;29.46,-.09,;29.46,1.44,;30.79,-.87,;32.12,-.09,;32.12,1.44,;33.45,2.22,;34.79,1.44,;36.12,2.22,;36.12,3.75,;34.79,4.53,;33.45,3.75,;33.45,-.87,;33.45,-2.4,;34.79,-.09,;36.12,-.87,;37.46,-.09,;38.79,-.87,;37.46,1.44,)|
Show InChI InChI=1S/C77H103N21O15/c1-4-5-22-54(93-75(113)65(44(2)3)98-66(104)53(78)34-47-26-29-52(99)30-27-47)67(105)88-42-63(101)90-60(38-51-40-84-43-89-51)73(111)96-59(37-48-25-28-49-20-12-13-21-50(49)33-48)71(109)91-56(24-15-32-86-77(82)83)70(108)95-58(36-46-18-10-7-11-19-46)72(110)97-61(39-64(102)103)74(112)92-55(23-14-31-85-76(80)81)69(107)94-57(68(106)87-41-62(79)100)35-45-16-8-6-9-17-45/h6-13,16-21,25-30,33,40,43-44,53-61,65,99H,4-5,14-15,22-24,31-32,34-39,41-42,78H2,1-3H3,(H2,79,100)(H,84,89)(H,87,106)(H,88,105)(H,90,101)(H,91,109)(H,92,112)(H,93,113)(H,94,107)(H,95,108)(H,96,111)(H,97,110)(H,98,104)(H,102,103)(H4,80,81,85)(H4,82,83,86)/t53-,54-,55-,56-,57-,58+,59+,60-,61-,65-/m0/s1
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5.60n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50230827
PNG
(CHEMBL253364 | MK-9)
Show SMILES 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](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |wU:15.15,11.70,1.0,wD:55.59,29.31,40.42,(27.17,-1.13,;27.07,-2.65,;28.33,-3.52,;29.72,-2.86,;30.99,-3.74,;30.88,-5.27,;34.1,-3.27,;34.1,-4.94,;32.82,-5.79,;32.91,-7.32,;31.62,-8.17,;31.71,-9.71,;30.43,-10.56,;29.05,-9.87,;28.96,-8.33,;27.77,-10.72,;27.85,-12.26,;29.23,-12.95,;30.52,-12.09,;31.55,-13.24,;31.01,-14.69,;31.57,-16.11,;30.62,-17.3,;29.09,-17.08,;28.54,-15.65,;29.5,-14.45,;26.39,-10.03,;25.1,-10.87,;25.19,-12.41,;23.31,-10.55,;22.46,-11.84,;23.15,-13.22,;22.31,-14.51,;22.98,-15.89,;22.14,-17.18,;22.82,-18.57,;20.6,-17.1,;23.48,-9.02,;22.63,-7.74,;24.03,-7.12,;21.38,-6.85,;19.97,-7.47,;19.82,-9.01,;21.06,-9.91,;20.91,-11.42,;19.5,-12.06,;19.36,-13.58,;17.96,-14.22,;16.7,-13.32,;16.85,-11.79,;18.26,-11.15,;18.41,-9.62,;21.5,-5.31,;22.89,-4.64,;24.16,-5.51,;23.01,-3.11,;21.74,-2.23,;20.35,-2.9,;20.06,-4.41,;18.55,-4.61,;17.87,-3.22,;18.99,-2.17,;24.4,-2.45,;25.68,-3.32,;25.55,-4.85,;33.09,-10.4,;33.18,-11.94,;34.38,-9.55,)|
Show InChI InChI=1S/C47H60N14O7/c48-33-16-17-40(62)53-18-6-5-12-35(41(49)63)57-45(67)38(22-30-24-55-34-11-4-3-10-32(30)34)61-43(65)36(13-7-19-54-47(50)51)58-44(66)37(21-27-14-15-28-8-1-2-9-29(28)20-27)60-46(68)39(59-42(33)64)23-31-25-52-26-56-31/h1-4,8-11,14-15,20,24-26,33,35-39,55H,5-7,12-13,16-19,21-23,48H2,(H2,49,63)(H,52,56)(H,53,62)(H,57,67)(H,58,66)(H,59,64)(H,60,68)(H,61,65)(H4,50,51,54)/t33-,35-,36-,37-,38+,39-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM21013
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C55H63F6N9O8/c1-31(2)21-43(50(75)68-45(26-36-28-63-42-14-9-8-13-40(36)42)52(77)69(4)30-35-22-37(54(56,57)58)27-38(23-35)55(59,60)61)67-51(76)46-15-10-20-70(46)53(78)44(25-33-11-6-5-7-12-33)66-47(72)29-64-48(73)32(3)65-49(74)41(62)24-34-16-18-39(71)19-17-34/h5-9,11-14,16-19,22-23,27-28,31-32,41,43-46,63,71H,10,15,20-21,24-26,29-30,62H2,1-4H3,(H,64,73)(H,65,74)(H,66,72)(H,67,76)(H,68,75)/t32-,41+,43+,44+,45+,46+/m1/s1
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6.10 -46.9n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21013
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C55H63F6N9O8/c1-31(2)21-43(50(75)68-45(26-36-28-63-42-14-9-8-13-40(36)42)52(77)69(4)30-35-22-37(54(56,57)58)27-38(23-35)55(59,60)61)67-51(76)46-15-10-20-70(46)53(78)44(25-33-11-6-5-7-12-33)66-47(72)29-64-48(73)32(3)65-49(74)41(62)24-34-16-18-39(71)19-17-34/h5-9,11-14,16-19,22-23,27-28,31-32,41,43-46,63,71H,10,15,20-21,24-26,29-30,62H2,1-4H3,(H,64,73)(H,65,74)(H,66,72)(H,67,76)(H,68,75)/t32-,41+,43+,44+,45+,46+/m1/s1
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6.80 -46.6n/an/a 72n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50295069
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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6.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50295069
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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6.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21012
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1
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9.5 -45.8n/an/a 57n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50121900
PNG
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)
Show SMILES CCCC[C@H](NC(=O)C(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/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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9.90n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21010
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63N9O8/c1-32(2)25-42(50(67)59-43(49(66)55-29-36-15-8-5-9-16-36)28-37-30-54-41-18-11-10-17-39(37)41)60-51(68)45-19-12-24-61(45)52(69)44(27-34-13-6-4-7-14-34)58-46(63)31-56-47(64)33(3)57-48(65)40(53)26-35-20-22-38(62)23-21-35/h4-11,13-18,20-23,30,32-33,40,42-45,54,62H,12,19,24-29,31,53H2,1-3H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)/t33-,40+,42+,43+,44+,45+/m1/s1
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10 -45.7n/an/a 17n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50399454
PNG
(CHEMBL2179401)
Show SMILES CCCCCCCCCCCCCCCC(=O)OCC(CSCC(NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCSC1CC(=O)N(CCNC(=O)CCCCC[N+]2=C(Cc3cc(ccc23)S([O-])(=O)=O)\C=C\C=C\C=C2\Cc3cc(ccc3N2CC)S([O-])(=O)=O)C1=O)C(=O)NCC(=O)NC(CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC |t:67|
Show InChI InChI=1S/C109H176N12O30S4/c1-4-7-9-11-13-15-17-19-21-23-25-27-34-44-105(131)150-78-89(151-106(132)45-35-28-26-24-22-20-18-16-14-12-10-8-5-2)83-152-84-93(108(134)116-76-100(126)117-92(77-122)107(133)115-54-40-61-145-65-69-147-68-64-143-59-38-52-112-101(127)80-148-79-97(110)123)118-103(129)82-149-81-102(128)113-53-39-60-144-63-67-146-66-62-142-58-37-51-111-99(125)50-70-153-96-75-104(130)121(109(96)135)57-55-114-98(124)43-33-30-36-56-120-88(72-86-74-91(155(139,140)141)47-49-95(86)120)42-32-29-31-41-87-71-85-73-90(154(136,137)138)46-48-94(85)119(87)6-3/h29,31-32,41-42,46-49,73-74,89,92-93,96,122H,4-28,30,33-40,43-45,50-72,75-84H2,1-3H3,(H11-,110,111,112,113,114,115,116,117,118,123,124,125,126,127,128,129,133,134,136,137,138,139,140,141)/p-1
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11n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-DTPA from human TLR2 expressed in HEK293 cells after 1 hr


J Med Chem 55: 9751-62 (2012)


Article DOI: 10.1021/jm301002f
BindingDB Entry DOI: 10.7270/Q2QV3NN8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21010
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63N9O8/c1-32(2)25-42(50(67)59-43(49(66)55-29-36-15-8-5-9-16-36)28-37-30-54-41-18-11-10-17-39(37)41)60-51(68)45-19-12-24-61(45)52(69)44(27-34-13-6-4-7-14-34)58-46(63)31-56-47(64)33(3)57-48(65)40(53)26-35-20-22-38(62)23-21-35/h4-11,13-18,20-23,30,32-33,40,42-45,54,62H,12,19,24-29,31,53H2,1-3H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)/t33-,40+,42+,43+,44+,45+/m1/s1
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14 -44.8n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
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