Found 10 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM82411
(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 | PDB
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM86683
(NBI-58702)Show SMILES CN(Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1)C1CCCNC1 |r| Show InChI InChI=1S/C36H45ClN6O2/c1-41(31-10-6-16-38-24-31)25-29-9-4-5-11-34(29)42-17-19-43(20-18-42)36(45)33(21-26-12-14-30(37)15-13-26)40-35(44)32-22-27-7-2-3-8-28(27)23-39-32/h2-5,7-9,11-15,31-33,38-39H,6,10,16-25H2,1H3,(H,40,44)/t31?,32-,33-/m1/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50152808
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2CNCCc2cccs2)cc1 |r| Show InChI InChI=1S/C36H40ClN5O2S/c37-30-13-11-26(12-14-30)22-33(40-35(43)32-23-27-6-1-2-7-28(27)25-39-32)36(44)42-19-17-41(18-20-42)34-10-4-3-8-29(34)24-38-16-15-31-9-5-21-45-31/h1-14,21,32-33,38-39H,15-20,22-25H2,(H,40,43)/t32-,33-/m1/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50119368
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM86681
(NBI-58704)Show SMILES CC(Nc1cc[nH]c1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1 |r| Show InChI InChI=1S/C35H39ClN6O2/c1-24(39-29-14-15-37-23-29)30-8-4-5-9-33(30)41-16-18-42(19-17-41)35(44)32(20-25-10-12-28(36)13-11-25)40-34(43)31-21-26-6-2-3-7-27(26)22-38-31/h2-15,23-24,31-32,37-39H,16-22H2,1H3,(H,40,43)/t24?,31-,32-/m1/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM86682
(Beta MSH | CAS_114843 | NSC_114843)Show SMILES CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12 |t:12| Show InChI InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM86684
(NBI-56297)Show SMILES C[C@@H]1CN(Cc2ccccc2N2CCN(CC2)C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)[C@@H](C)CN1 |r| Show InChI InChI=1S/C36H45ClN6O2/c1-25-23-43(26(2)21-38-25)24-30-9-5-6-10-34(30)41-15-17-42(18-16-41)36(45)33(19-27-11-13-31(37)14-12-27)40-35(44)32-20-28-7-3-4-8-29(28)22-39-32/h3-14,25-26,32-33,38-39H,15-24H2,1-2H3,(H,40,44)/t25-,26+,32-,33-/m1/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM82406
(desacetyl-alpha-MSH)Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)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(O)=O |r,wU:74.76,92.96,52.53,42.42,104.110,108.113,33.33,8.10,26.27,wD:63.65,4.4,14.23,(4.17,6.3,;2.81,7.07,;2.79,8.6,;1.44,9.35,;1.43,10.91,;.08,11.65,;-1.2,10.85,;-1.19,9.3,;-2.57,11.58,;-2.58,13.12,;-1.27,13.93,;-3.88,10.81,;-5.23,11.53,;-5.25,13.09,;-6.55,10.78,;-6.53,9.22,;-5.21,8.47,;-5.18,6.95,;-3.83,6.18,;-2.5,6.96,;-1.17,6.19,;-2.52,8.49,;-3.85,9.24,;-7.89,11.52,;-9.24,10.76,;-9.24,9.21,;-10.56,11.52,;-11.9,10.76,;-10.56,13.06,;-9.24,13.83,;2.74,11.66,;2.73,13.2,;4.11,10.93,;5.42,11.73,;5.37,13.25,;6.69,14.07,;6.66,15.59,;7.97,16.43,;5.31,16.38,;6.75,10.99,;6.8,9.45,;8.07,11.79,;9.4,11.04,;10.75,11.82,;12.08,11.07,;12.26,9.51,;13.8,9.22,;14.54,10.57,;13.48,11.71,;9.45,9.48,;8.13,8.7,;10.8,8.73,;10.81,7.22,;12.14,6.43,;12.18,4.93,;13.56,4.19,;13.59,2.65,;12.24,1.85,;10.91,2.58,;10.88,4.14,;9.51,6.4,;8.15,7.16,;9.51,4.88,;8.2,4.09,;6.87,4.84,;5.55,4.07,;4.2,4.84,;2.87,4.06,;2.89,2.52,;4.22,1.76,;1.57,1.73,;8.2,2.55,;9.53,1.8,;6.88,1.76,;6.9,.26,;8.21,-.47,;8.26,-1.99,;6.93,-2.74,;7.22,-4.24,;8.71,-4.44,;9.56,-5.73,;11.13,-5.62,;11.81,-4.2,;10.96,-2.92,;9.37,-3.05,;5.6,-.51,;4.27,.18,;5.62,-2.07,;4.3,-2.86,;4.33,-4.4,;5.7,-5.13,;3,-5.2,;3.06,-6.72,;4.44,-7.46,;4.52,-9,;5.89,-9.71,;5.95,-11.25,;7.33,-11.95,;1.8,-7.56,;.42,-6.87,;1.86,-9.11,;3.11,-9.75,;2.62,-11.29,;1.16,-11.2,;.42,-9.99,;.48,-11.68,;1.99,-12.48,;-.77,-12.51,;-.72,-14.07,;.61,-14.76,;.69,-16.32,;1.93,-13.94,;-2.02,-14.89,;-1.94,-16.43,;-3.35,-14.2,)| Show InChI InChI=1S/C75H106N20O19S/c1-41(2)62(74(113)114)94-72(111)59-19-12-29-95(59)73(112)53(17-9-10-27-76)85-60(99)37-83-64(103)56(33-44-35-82-49-16-8-7-15-47(44)49)91-65(104)50(18-11-28-81-75(78)79)86-68(107)55(31-42-13-5-4-6-14-42)90-70(109)57(34-45-36-80-40-84-45)92-66(105)51(24-25-61(100)101)87-67(106)52(26-30-115-3)88-71(110)58(39-97)93-69(108)54(89-63(102)48(77)38-96)32-43-20-22-46(98)23-21-43/h4-8,13-16,20-23,35-36,40-41,48,50-59,62,82,96-98H,9-12,17-19,24-34,37-39,76-77H2,1-3H3,(H,80,84)(H,83,103)(H,85,99)(H,86,107)(H,87,106)(H,88,110)(H,89,102)(H,90,109)(H,91,104)(H,92,105)(H,93,108)(H,94,111)(H,100,101)(H,113,114)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50152798
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES CN(Cc1cccnc1)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1 Show InChI InChI=1S/C37H41ClN6O2/c1-42(25-28-7-6-16-39-23-28)26-31-10-4-5-11-35(31)43-17-19-44(20-18-43)37(46)34(21-27-12-14-32(38)15-13-27)41-36(45)33-22-29-8-2-3-9-30(29)24-40-33/h2-16,23,33-34,40H,17-22,24-26H2,1H3,(H,41,45)/t33-,34-/m1/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM82407
(Gamma1-MSH)Show SMILES CSCC[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](Cc1ccccc1)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(N)=O |r,wU:64.66,86.90,42.43,8.8,wD:78.82,53.55,97.101,32.32,4.4,12.12,(-14.04,.99,;-14.78,2.35,;-14.02,3.65,;-14.77,4.99,;-14.01,6.33,;-14.73,7.71,;-16.25,7.73,;-17.05,6.43,;-17.03,9.09,;-18.55,9.11,;-19.31,10.42,;-18.57,11.8,;-20.87,10.42,;-21.61,11.75,;-21.65,9.02,;-20.87,7.69,;-21.61,6.34,;-20.83,5.03,;-19.26,5.05,;-18.53,3.73,;-18.55,6.43,;-19.33,7.69,;-16.24,10.4,;-17.01,11.75,;-14.7,10.37,;-12.42,6.34,;-11.64,7.66,;-11.62,5.05,;-10.08,5.12,;-9.32,3.78,;-10.05,2.47,;-7.8,3.75,;-7.06,2.38,;-7.8,1.04,;-7.06,-.28,;-5.54,-.43,;-5.12,-1.9,;-6.42,-2.71,;-7.65,-1.76,;-5.47,2.4,;-4.71,3.73,;-4.67,1.11,;-3.12,1.18,;-2.36,2.54,;-.86,2.59,;-.16,3.96,;1.39,3.98,;2.27,2.71,;1.55,1.33,;-.01,1.31,;-2.31,-.1,;-3.02,-1.45,;-.79,-.03,;.06,-1.28,;-.63,-2.68,;.27,-3.99,;-.44,-5.36,;.51,-6.64,;-.15,-7.98,;.77,-9.26,;-1.62,-8.21,;1.63,-1.23,;2.31,.16,;2.5,-2.47,;3.95,-2.35,;4.73,-.92,;6.14,-.69,;7.25,-1.9,;8.72,-1.33,;8.53,.26,;9.57,1.37,;9.12,2.85,;7.6,3.13,;6.56,2.06,;7.01,.55,;4.9,-3.56,;4.09,-5.13,;6.39,-3.25,;7.42,-4.37,;6.97,-5.86,;8.03,-6.98,;9.51,-6.64,;7.53,-8.52,;8.96,-4.04,;9.41,-2.59,;10,-5.13,;11.45,-4.77,;11.9,-3.27,;13.45,-2.92,;13.89,-1.45,;15.42,-1.18,;15.91,.29,;17.43,.59,;14.96,1.43,;12.56,-5.88,;12.12,-7.38,;14.04,-5.51,;15.11,-6.64,;14.7,-8.12,;15.75,-9.23,;17.27,-8.9,;18.36,-10.04,;17.91,-11.48,;16.39,-11.8,;15.32,-10.7,;16.6,-6.26,;17.64,-7.34,;17.03,-4.8,)| Show InChI InChI=1S/C72H97N21O14S/c1-40(2)60(93-62(99)48(73)30-43-22-24-46(94)25-23-43)70(107)88-52(26-29-108-3)63(100)83-38-58(95)85-56(34-45-37-79-39-84-45)68(105)90-54(32-42-16-8-5-9-17-42)66(103)86-51(21-13-28-81-72(77)78)65(102)91-55(33-44-36-82-49-19-11-10-18-47(44)49)67(104)92-57(35-59(96)97)69(106)87-50(20-12-27-80-71(75)76)64(101)89-53(61(74)98)31-41-14-6-4-7-15-41/h4-11,14-19,22-25,36-37,39-40,48,50-57,60,82,94H,12-13,20-21,26-35,38,73H2,1-3H3,(H2,74,98)(H,79,84)(H,83,100)(H,85,95)(H,86,103)(H,87,106)(H,88,107)(H,89,101)(H,90,105)(H,91,102)(H,92,104)(H,93,99)(H,96,97)(H4,75,76,80)(H4,77,78,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,60-/m0/s1 | PDB
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Neurocrine Biosciences Inc
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 313: 1281-8 (2005)
Article DOI: 10.1124/jpet.105.083337
BindingDB Entry DOI: 10.7270/Q2154FMM |
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Ligand-Target Pair | |
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