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Compile Data Set for Download or QSAR

Found 1360 hits with Last Name = 'tian' and Initial = 'x'   
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50021214
PNG
(CHEMBL300019 | CHEMBL537996 | [3-(3,4-Dichloro-phe...)
Show SMILES CNC1CC(c2ccc(OC)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2NO/c1-20-17-9-13(10-3-6-15(18)16(19)7-10)12-5-4-11(21-2)8-14(12)17/h3-8,13,17,20H,9H2,1-2H3
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0.300n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50080030
PNG
((6aR,10aR)-3-Heptyl-6,6,9-trimethyl-6a,7,10,10a-te...)
Show SMILES CCCCCCCc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:15|
Show InChI InChI=1S/C23H34O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h11,14-15,18-19,24H,5-10,12-13H2,1-4H3/t18-,19-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Binding affinity towards Cannabinoid receptor 2 in mouse spleen membranes


Bioorg Med Chem Lett 9: 2119-24 (1999)


BindingDB Entry DOI: 10.7270/Q2N015QC
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50189013
PNG
((S)-2-[(S)-4-{(R)-2-[(S)-2-acetylamino-3-(3H-imida...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCN=C(N)N)C1=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O |wU:20.22,4.17,32.43,43.54,(1.84,-9.34,;3.18,-8.56,;4.51,-9.34,;4.51,-10.88,;5.85,-8.58,;7.18,-9.35,;7.18,-10.89,;5.84,-11.66,;5.83,-13.19,;7.17,-13.96,;7.17,-15.49,;8.51,-16.27,;9.84,-15.49,;9.83,-13.95,;8.51,-13.19,;8.51,-11.65,;5.85,-7.03,;4.52,-6.26,;4.52,-4.73,;5.86,-3.95,;7.19,-4.72,;8.53,-3.94,;9.85,-4.71,;11.19,-3.94,;12.52,-4.71,;13.86,-3.94,;15.2,-4.7,;13.86,-2.4,;7.19,-6.27,;8.52,-7.04,;5.85,-2.41,;7.19,-1.65,;4.52,-1.65,;3.18,-2.41,;1.84,-1.66,;.51,-2.41,;-.83,-1.66,;-.82,-.11,;.5,.67,;1.84,-.11,;4.52,-.11,;5.85,.66,;7.2,-.11,;5.85,2.21,;7.2,2.98,;8.54,2.21,;8.7,.67,;10.21,.35,;10.99,1.69,;9.95,2.84,;4.52,2.98,;4.51,4.52,;3.18,5.29,;5.85,5.29,)|
Show InChI InChI=1S/C39H48N10O5/c1-25(50)46-31(22-30-23-43-24-45-30)35(51)47-32(20-26-9-4-3-5-10-26)37(53)48-17-18-49(38(54)33(48)13-8-16-44-39(40)41)34(36(52)42-2)21-27-14-15-28-11-6-7-12-29(28)19-27/h3-7,9-12,14-15,19,23-24,31-34H,8,13,16-18,20-22H2,1-2H3,(H,42,52)(H,43,45)(H,46,50)(H,47,51)(H4,40,41,44)/t31-,32+,33-,34-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC1R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189024
PNG
((S)-2-[(S)-4-[(R)-2-[(S)-2-acetylamino-3-(4-hydrox...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-1-[#6]-[#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#6@@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](-[#6])=O
Show InChI InChI=1S/C42H49FN8O6/c1-26(52)48-34(23-28-12-17-33(53)18-13-28)38(54)49-35(24-27-10-15-32(43)16-11-27)40(56)50-20-21-51(41(57)36(50)8-5-19-47-42(44)45)37(39(55)46-2)25-29-9-14-30-6-3-4-7-31(30)22-29/h3-4,6-7,9-18,22,34-37,53H,5,8,19-21,23-25H2,1-2H3,(H,46,55)(H,48,52)(H,49,54)(H4,44,45,47)/t34-,35+,36-,37-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50021226
PNG
(CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...)
Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3
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0.400n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50080030
PNG
((6aR,10aR)-3-Heptyl-6,6,9-trimethyl-6a,7,10,10a-te...)
Show SMILES CCCCCCCc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:15|
Show InChI InChI=1S/C23H34O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h11,14-15,18-19,24H,5-10,12-13H2,1-4H3/t18-,19-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Binding affinity towards cannabinoid receptor 1 in rat forebrain membranes.


Bioorg Med Chem Lett 9: 2119-24 (1999)


BindingDB Entry DOI: 10.7270/Q2N015QC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189010
PNG
((S)-2-[(S)-4-{(R)-2-[(S)-2-acetylamino-3-(4-hydrox...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-1-[#6]-[#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#6@@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](-[#6])=O
Show InChI InChI=1S/C42H50N8O6/c1-27(51)47-34(24-29-15-18-33(52)19-16-29)38(53)48-35(25-28-9-4-3-5-10-28)40(55)49-21-22-50(41(56)36(49)13-8-20-46-42(43)44)37(39(54)45-2)26-30-14-17-31-11-6-7-12-32(31)23-30/h3-7,9-12,14-19,23,34-37,52H,8,13,20-22,24-26H2,1-2H3,(H,45,54)(H,47,51)(H,48,53)(H4,43,44,46)/t34-,35+,36-,37-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191554
PNG
((S)-2-acetamido-N-((R)-1-((2S,4R)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:28.31,14.14,26.38,wD:4.3,(17.84,3.85,;16.5,3.08,;16.5,1.54,;15.17,3.85,;13.84,3.08,;12.5,3.85,;12.5,5.39,;11.25,6.28,;11.72,7.75,;13.26,7.75,;13.74,6.28,;13.84,1.54,;15.17,.77,;12.5,.77,;12.51,-.77,;11.17,-1.54,;9.84,-.77,;8.5,-1.55,;7.16,-.77,;7.17,.77,;8.49,1.54,;9.83,.78,;13.84,-1.54,;15.17,-.77,;13.84,-3.08,;12.59,-3.99,;13.07,-5.45,;14.61,-5.45,;15.09,-3.98,;16.43,-3.24,;17.75,-4.03,;19.1,-3.28,;20.42,-4.07,;21.77,-3.32,;23.09,-4.11,;21.79,-1.78,;12.17,-6.7,;12.8,-8.1,;12.03,-9.44,;12.8,-10.76,;12.04,-12.1,;10.49,-12.11,;9.73,-13.43,;8.2,-13.44,;7.43,-12.1,;8.2,-10.78,;9.73,-10.78,;10.49,-9.44,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32-,33+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50146042
PNG
(1-(3,4-Dichloro-phenyl)-3-diethylamino-indan-5-ol ...)
Show SMILES CCN(CC)C1CC(c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-3-22(4-2)19-11-15(12-5-8-17(20)18(21)9-12)14-7-6-13(23)10-16(14)19/h5-10,15,19,23H,3-4,11H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50146043
PNG
(CHEMBL543372 | [(1R,3S)-3-(3,4-Dichloro-phenyl)-6-...)
Show SMILES CN[C@@H]1C[C@H](c2ccc(OC)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2NO/c1-20-17-9-13(10-3-6-15(18)16(19)7-10)12-5-4-11(21-2)8-14(12)17/h3-8,13,17,20H,9H2,1-2H3/t13-,17+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189013
PNG
((S)-2-[(S)-4-{(R)-2-[(S)-2-acetylamino-3-(3H-imida...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCN=C(N)N)C1=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O |wU:20.22,4.17,32.43,43.54,(1.84,-9.34,;3.18,-8.56,;4.51,-9.34,;4.51,-10.88,;5.85,-8.58,;7.18,-9.35,;7.18,-10.89,;5.84,-11.66,;5.83,-13.19,;7.17,-13.96,;7.17,-15.49,;8.51,-16.27,;9.84,-15.49,;9.83,-13.95,;8.51,-13.19,;8.51,-11.65,;5.85,-7.03,;4.52,-6.26,;4.52,-4.73,;5.86,-3.95,;7.19,-4.72,;8.53,-3.94,;9.85,-4.71,;11.19,-3.94,;12.52,-4.71,;13.86,-3.94,;15.2,-4.7,;13.86,-2.4,;7.19,-6.27,;8.52,-7.04,;5.85,-2.41,;7.19,-1.65,;4.52,-1.65,;3.18,-2.41,;1.84,-1.66,;.51,-2.41,;-.83,-1.66,;-.82,-.11,;.5,.67,;1.84,-.11,;4.52,-.11,;5.85,.66,;7.2,-.11,;5.85,2.21,;7.2,2.98,;8.54,2.21,;8.7,.67,;10.21,.35,;10.99,1.69,;9.95,2.84,;4.52,2.98,;4.51,4.52,;3.18,5.29,;5.85,5.29,)|
Show InChI InChI=1S/C39H48N10O5/c1-25(50)46-31(22-30-23-43-24-45-30)35(51)47-32(20-26-9-4-3-5-10-26)37(53)48-17-18-49(38(54)33(48)13-8-16-44-39(40)41)34(36(52)42-2)21-27-14-15-28-11-6-7-12-29(28)19-27/h3-7,9-12,14-15,19,23-24,31-34H,8,13,16-18,20-22H2,1-2H3,(H,42,52)(H,43,45)(H,46,50)(H,47,51)(H4,40,41,44)/t31-,32+,33-,34-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50228072
PNG
(1,9-dihydroxy-3-(1',1'-dimethylheptyl)-6H-benzo[c]...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc21
Show InChI InChI=1S/C22H26O4/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,23-24H,4-7,10H2,1-3H3
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0.820n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from CB2 receptor in mouse spleen membranes


J Med Chem 50: 6493-500 (2007)


Article DOI: 10.1021/jm070441u
BindingDB Entry DOI: 10.7270/Q2736QN9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50061113
PNG
(3-(1',1'-dimethylheptyl)-6,6,9-trimethyl-6H-benzo[...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
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0.950n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from CB1 receptor in rat brain synaptosomes


J Med Chem 50: 6493-500 (2007)


Article DOI: 10.1021/jm070441u
BindingDB Entry DOI: 10.7270/Q2736QN9
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50189010
PNG
((S)-2-[(S)-4-{(R)-2-[(S)-2-acetylamino-3-(4-hydrox...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-1-[#6]-[#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#6@@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](-[#6])=O
Show InChI InChI=1S/C42H50N8O6/c1-27(51)47-34(24-29-15-18-33(52)19-16-29)38(53)48-35(25-28-9-4-3-5-10-28)40(55)49-21-22-50(41(56)36(49)13-8-20-46-42(43)44)37(39(54)45-2)26-30-14-17-31-11-6-7-12-32(31)23-30/h3-7,9-12,14-19,23,34-37,52H,8,13,20-22,24-26H2,1-2H3,(H,45,54)(H,47,51)(H,48,53)(H4,43,44,46)/t34-,35+,36-,37-/m0/s1
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1n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC3R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50189013
PNG
((S)-2-[(S)-4-{(R)-2-[(S)-2-acetylamino-3-(3H-imida...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCN=C(N)N)C1=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O |wU:20.22,4.17,32.43,43.54,(1.84,-9.34,;3.18,-8.56,;4.51,-9.34,;4.51,-10.88,;5.85,-8.58,;7.18,-9.35,;7.18,-10.89,;5.84,-11.66,;5.83,-13.19,;7.17,-13.96,;7.17,-15.49,;8.51,-16.27,;9.84,-15.49,;9.83,-13.95,;8.51,-13.19,;8.51,-11.65,;5.85,-7.03,;4.52,-6.26,;4.52,-4.73,;5.86,-3.95,;7.19,-4.72,;8.53,-3.94,;9.85,-4.71,;11.19,-3.94,;12.52,-4.71,;13.86,-3.94,;15.2,-4.7,;13.86,-2.4,;7.19,-6.27,;8.52,-7.04,;5.85,-2.41,;7.19,-1.65,;4.52,-1.65,;3.18,-2.41,;1.84,-1.66,;.51,-2.41,;-.83,-1.66,;-.82,-.11,;.5,.67,;1.84,-.11,;4.52,-.11,;5.85,.66,;7.2,-.11,;5.85,2.21,;7.2,2.98,;8.54,2.21,;8.7,.67,;10.21,.35,;10.99,1.69,;9.95,2.84,;4.52,2.98,;4.51,4.52,;3.18,5.29,;5.85,5.29,)|
Show InChI InChI=1S/C39H48N10O5/c1-25(50)46-31(22-30-23-43-24-45-30)35(51)47-32(20-26-9-4-3-5-10-26)37(53)48-17-18-49(38(54)33(48)13-8-16-44-39(40)41)34(36(52)42-2)21-27-14-15-28-11-6-7-12-29(28)19-27/h3-7,9-12,14-15,19,23-24,31-34H,8,13,16-18,20-22H2,1-2H3,(H,42,52)(H,43,45)(H,46,50)(H,47,51)(H4,40,41,44)/t31-,32+,33-,34-/m0/s1
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1n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC3R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50189010
PNG
((S)-2-[(S)-4-{(R)-2-[(S)-2-acetylamino-3-(4-hydrox...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-1-[#6]-[#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#6@@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](-[#6])=O
Show InChI InChI=1S/C42H50N8O6/c1-27(51)47-34(24-29-15-18-33(52)19-16-29)38(53)48-35(25-28-9-4-3-5-10-28)40(55)49-21-22-50(41(56)36(49)13-8-20-46-42(43)44)37(39(54)45-2)26-30-14-17-31-11-6-7-12-32(31)23-30/h3-7,9-12,14-19,23,34-37,52H,8,13,20-22,24-26H2,1-2H3,(H,45,54)(H,47,51)(H,48,53)(H4,43,44,46)/t34-,35+,36-,37-/m0/s1
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1n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC1R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189025
PNG
((S)-2-acetamido-N1-((R)-3-(4-fluorophenyl)-1-((S)-...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCNC(N)=N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O
Show InChI InChI=1S/C38H48FN9O6/c1-23(49)45-29(15-16-33(40)50)34(51)46-30(21-24-10-13-28(39)14-11-24)36(53)47-18-19-48(37(54)31(47)8-5-17-44-38(41)42)32(35(52)43-2)22-25-9-12-26-6-3-4-7-27(26)20-25/h3-4,6-7,9-14,20,29-32H,5,8,15-19,21-22H2,1-2H3,(H2,40,50)(H,43,52)(H,45,49)(H,46,51)(H4,41,42,44)/t29-,30+,31-,32-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50061113
PNG
(3-(1',1'-dimethylheptyl)-6,6,9-trimethyl-6H-benzo[...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
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1.10n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from CB2 receptor in mouse spleen membranes


J Med Chem 50: 6493-500 (2007)


Article DOI: 10.1021/jm070441u
BindingDB Entry DOI: 10.7270/Q2736QN9
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50189024
PNG
((S)-2-[(S)-4-[(R)-2-[(S)-2-acetylamino-3-(4-hydrox...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-1-[#6]-[#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#6@@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](-[#6])=O
Show InChI InChI=1S/C42H49FN8O6/c1-26(52)48-34(23-28-12-17-33(53)18-13-28)38(54)49-35(24-27-10-15-32(43)16-11-27)40(56)50-20-21-51(41(57)36(50)8-5-19-47-42(44)45)37(39(55)46-2)25-29-9-14-30-6-3-4-7-31(30)22-29/h3-4,6-7,9-18,22,34-37,53H,5,8,19-21,23-25H2,1-2H3,(H,46,55)(H,48,52)(H,49,54)(H4,44,45,47)/t34-,35+,36-,37-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC3R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50021214
PNG
(CHEMBL300019 | CHEMBL537996 | [3-(3,4-Dichloro-phe...)
Show SMILES CNC1CC(c2ccc(OC)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2NO/c1-20-17-9-13(10-3-6-15(18)16(19)7-10)12-5-4-11(21-2)8-14(12)17/h3-8,13,17,20H,9H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of from norepinephrine transporter of frozen rat caudate membranes


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50146041
PNG
(CHEMBL316341 | [3-(3,4-Dichloro-phenyl)-6-methoxy-...)
Show SMILES CCN(CC)C1CC(c2ccc(OC)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H23Cl2NO/c1-4-23(5-2)20-12-16(13-6-9-18(21)19(22)10-13)15-8-7-14(24-3)11-17(15)20/h6-11,16,20H,4-5,12H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191569
PNG
((S)-2-Acetamido-N-((R)-1-((2S,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:28.31,14.14,4.3,wD:26.38,(12.66,3.78,;13.99,3.01,;13.99,1.47,;15.32,3.78,;16.66,3.01,;17.99,3.78,;17.99,5.32,;16.73,6.23,;17.21,7.69,;18.75,7.7,;19.23,6.23,;16.66,1.47,;17.99,.7,;15.33,.7,;15.33,-.84,;14,-1.61,;12.66,-.84,;11.32,-1.61,;9.99,-.84,;9.99,.7,;11.31,1.47,;12.66,.71,;16.66,-1.61,;18,-.84,;16.66,-3.15,;15.42,-4.06,;15.9,-5.52,;17.44,-5.52,;17.91,-4.05,;19.26,-3.3,;20.58,-4.1,;21.92,-3.35,;23.24,-4.14,;24.59,-3.39,;25.91,-4.18,;24.62,-1.85,;14.99,-6.77,;15.62,-8.17,;14.85,-9.51,;15.63,-10.83,;14.87,-12.17,;13.32,-12.18,;12.56,-13.5,;11.03,-13.51,;10.25,-12.17,;11.02,-10.84,;12.55,-10.84,;13.31,-9.51,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31-,32-,33+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189023
PNG
((S)-2-((S)-4-((R)-3-(4-fluorophenyl)-2-(piperazin-...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCNC(N)=N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)N1CCNCC1
Show InChI InChI=1S/C35H45FN8O3/c1-39-32(45)30(23-25-8-11-26-5-2-3-6-27(26)21-25)44-20-19-43(29(33(44)46)7-4-14-41-35(37)38)34(47)31(42-17-15-40-16-18-42)22-24-9-12-28(36)13-10-24/h2-3,5-6,8-13,21,29-31,40H,4,7,14-20,22-23H2,1H3,(H,39,45)(H4,37,38,41)/t29-,30-,31+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189014
PNG
((S)-2-((S)-4-((R)-2-acetamido-3-(4-fluorophenyl)pr...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCNC(N)=N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O
Show InChI InChI=1S/C33H40FN7O4/c1-21(42)39-27(19-22-10-13-26(34)14-11-22)31(44)40-16-17-41(32(45)28(40)8-5-15-38-33(35)36)29(30(43)37-2)20-23-9-12-24-6-3-4-7-25(24)18-23/h3-4,6-7,9-14,18,27-29H,5,8,15-17,19-20H2,1-2H3,(H,37,43)(H,39,42)(H4,35,36,38)/t27-,28+,29+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253660
PNG
(2-{3-(2-Amino-ethyl-guanidino)-4-[2-amino-3-(4-flu...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-1-[#6]-[#6]-[#7](-[#6@@H](-[#6]-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#6@H](-[#7])-[#6]-c1ccc(F)cc1 |r,w:22.23|
Show InChI InChI=1S/C30H35FN8O3/c1-35-27(40)26(18-20-6-9-21-4-2-3-5-22(21)16-20)39-15-14-38(25(29(39)42)12-13-36-37-30(33)34)28(41)24(32)17-19-7-10-23(31)11-8-19/h2-11,13,16,24-26H,12,14-15,17-18,32H2,1H3,(H,35,40)(H4,33,34,37)/t24-,25+,26+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50021226
PNG
(CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...)
Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3
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1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL




J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50146040
PNG
((1R,3S)-1-(3,4-Dichloro-phenyl)-3-methylamino-inda...)
Show SMILES CN[C@H]1C[C@@H](c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3/t12-,16+/m1/s1
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2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Reuptake inhibitory activity against Serotonin transporter


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50189025
PNG
((S)-2-acetamido-N1-((R)-3-(4-fluorophenyl)-1-((S)-...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCNC(N)=N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O
Show InChI InChI=1S/C38H48FN9O6/c1-23(49)45-29(15-16-33(40)50)34(51)46-30(21-24-10-13-28(39)14-11-24)36(53)47-18-19-48(37(54)31(47)8-5-17-44-38(41)42)32(35(52)43-2)22-25-9-12-26-6-3-4-7-27(26)20-25/h3-4,6-7,9-14,20,29-32H,5,8,15-19,21-22H2,1-2H3,(H2,40,50)(H,43,52)(H,45,49)(H,46,51)(H4,41,42,44)/t29-,30+,31-,32-/m0/s1
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2n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC1R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50189022
PNG
((S)-2-[(S)-4-[(R)-2-[(S)-2-acetylamino-3-(3H-imida...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCN=C(N)N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O |wU:20.22,4.17,32.44,44.55,(15.61,-28.99,;16.95,-28.22,;18.29,-29,;18.28,-30.54,;19.62,-28.23,;20.95,-29.01,;20.95,-30.55,;19.61,-31.31,;19.61,-32.85,;20.94,-33.61,;20.94,-35.15,;22.28,-35.93,;23.61,-35.14,;23.6,-33.61,;22.28,-32.85,;22.28,-31.31,;19.63,-26.68,;18.29,-25.92,;18.3,-24.38,;19.63,-23.6,;20.97,-24.38,;22.3,-23.6,;23.63,-24.37,;24.96,-23.6,;26.29,-24.37,;27.63,-23.59,;28.97,-24.36,;27.63,-22.05,;20.96,-25.92,;22.29,-26.69,;19.63,-22.06,;20.96,-21.31,;18.29,-21.31,;16.95,-22.07,;15.62,-21.31,;14.28,-22.07,;12.95,-21.31,;12.95,-19.77,;11.61,-19.01,;14.28,-18.99,;15.61,-19.76,;18.29,-19.77,;19.63,-18.99,;20.97,-19.77,;19.63,-17.45,;20.97,-16.68,;22.31,-17.45,;22.47,-18.98,;23.98,-19.31,;24.76,-17.97,;23.72,-16.82,;18.29,-16.68,;18.29,-15.14,;16.95,-14.37,;19.62,-14.36,)|
Show InChI InChI=1S/C39H47FN10O5/c1-24(51)47-31(21-30-22-44-23-46-30)35(52)48-32(19-25-10-13-29(40)14-11-25)37(54)49-16-17-50(38(55)33(49)8-5-15-45-39(41)42)34(36(53)43-2)20-26-9-12-27-6-3-4-7-28(27)18-26/h3-4,6-7,9-14,18,22-23,31-34H,5,8,15-17,19-21H2,1-2H3,(H,43,53)(H,44,46)(H,47,51)(H,48,52)(H4,41,42,45)/t31-,32+,33-,34-/m0/s1
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2n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC1R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50146040
PNG
((1R,3S)-1-(3,4-Dichloro-phenyl)-3-methylamino-inda...)
Show SMILES CN[C@H]1C[C@@H](c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3/t12-,16+/m1/s1
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2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL




J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50021226
PNG
(CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...)
Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3
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2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Reuptake inhibitory activity against dopamine DA transporter


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50228075
PNG
(6,6-dimethyl-3-(1',1'-dimethylheptyl)-6H-benzo[c]c...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(O)cc-23)c1
Show InChI InChI=1S/C24H32O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h10-11,13-15,25-26H,6-9,12H2,1-5H3
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2.60n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from CB1 receptor in rat brain synaptosomes


J Med Chem 50: 6493-500 (2007)


Article DOI: 10.1021/jm070441u
BindingDB Entry DOI: 10.7270/Q2736QN9
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50021226
PNG
(CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...)
Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3
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3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL




J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50096721
PNG
(5-Chloro-N-cyclopropylmethyl-N'-(2,6-dichloro-4-tr...)
Show SMILES CCCC[Sn](CCCC)(CCCC)c1cc(Cl)c(Nc2nc(C)nc(N(CCC)CC3CC3)c2Cl)c(Cl)c1
Show InChI InChI=1S/C18H20Cl3N4.3C4H9.Sn/c1-3-9-25(10-12-7-8-12)18-15(21)17(22-11(2)23-18)24-16-13(19)5-4-6-14(16)20;3*1-3-4-2;/h5-6,12H,3,7-10H2,1-2H3,(H,22,23,24);3*1,3-4H2,2H3;
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MMDB

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3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity towards Corticotropin releasing hormone receptor type 1 of rat cerebellum using [125I]-Tyr-sauvagine as radioligand.


Bioorg Med Chem Lett 11: 331-3 (2001)


BindingDB Entry DOI: 10.7270/Q21G0KHH
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50146040
PNG
((1R,3S)-1-(3,4-Dichloro-phenyl)-3-methylamino-inda...)
Show SMILES CN[C@H]1C[C@@H](c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3/t12-,16+/m1/s1
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3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL




J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50021213
PNG
(1-(3,4-Dichloro-phenyl)-3-methylamino-indan-5-ol |...)
Show SMILES CNC1CC(c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3
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3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes


J Med Chem 47: 2624-34 (2004)


Article DOI: 10.1021/jm0305873
BindingDB Entry DOI: 10.7270/Q2MK6DF4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50061116
PNG
(3-(1',1'-dimethylheptyl)-1-hydroxy-9-methyl-6H-ben...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc21
Show InChI InChI=1S/C23H28O3/c1-5-6-7-8-11-23(3,4)16-13-19(24)21-18-12-15(2)9-10-17(18)22(25)26-20(21)14-16/h9-10,12-14,24H,5-8,11H2,1-4H3
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3.10n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from CB2 receptor in mouse spleen membranes


J Med Chem 50: 6493-500 (2007)


Article DOI: 10.1021/jm070441u
BindingDB Entry DOI: 10.7270/Q2736QN9
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50189025
PNG
((S)-2-acetamido-N1-((R)-3-(4-fluorophenyl)-1-((S)-...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCNC(N)=N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O
Show InChI InChI=1S/C38H48FN9O6/c1-23(49)45-29(15-16-33(40)50)34(51)46-30(21-24-10-13-28(39)14-11-24)36(53)47-18-19-48(37(54)31(47)8-5-17-44-38(41)42)32(35(52)43-2)22-25-9-12-26-6-3-4-7-27(26)20-25/h3-4,6-7,9-14,20,29-32H,5,8,15-19,21-22H2,1-2H3,(H2,40,50)(H,43,52)(H,45,49)(H,46,51)(H4,41,42,44)/t29-,30+,31-,32-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC3R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253736
PNG
(CHEMBL506272 | N-((R)-3-(4-Fluorophenyl)-1-((S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCC(=O)N1 |r|
Show InChI InChI=1S/C35H40FN5O5/c1-3-6-29-35(46)41(30(33(44)37-2)21-23-9-12-24-7-4-5-8-25(24)19-23)18-17-40(29)34(45)28(20-22-10-13-26(36)14-11-22)39-32(43)27-15-16-31(42)38-27/h4-5,7-14,19,27-30H,3,6,15-18,20-21H2,1-2H3,(H,37,44)(H,38,42)(H,39,43)/t27?,28-,29+,30+/m1/s1
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4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253738
PNG
(CHEMBL449131 | N-((R)-3-(4-Fluorophenyl)-1-((S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1 |r|
Show InChI InChI=1S/C36H38FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-18,21,30-32H,3,6,19-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
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4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50189023
PNG
((S)-2-((S)-4-((R)-3-(4-fluorophenyl)-2-(piperazin-...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCNC(N)=N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)N1CCNCC1
Show InChI InChI=1S/C35H45FN8O3/c1-39-32(45)30(23-25-8-11-26-5-2-3-6-27(26)21-25)44-20-19-43(29(33(44)46)7-4-14-41-35(37)38)34(47)31(42-17-15-40-16-18-42)22-24-9-12-28(36)13-10-24/h2-3,5-6,8-13,21,29-31,40H,4,7,14-20,22-23H2,1H3,(H,39,45)(H4,37,38,41)/t29-,30-,31+/m0/s1
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4.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC1R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191575
PNG
((S)-2-acetamido-N-((R)-1-((2R,4R)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:14.14,26.38,4.3,wD:28.31,(10.98,-16.28,;12.31,-17.05,;12.32,-18.59,;13.65,-16.27,;14.98,-17.04,;16.31,-16.27,;16.31,-14.73,;15.06,-13.83,;15.53,-12.36,;17.07,-12.36,;17.55,-13.82,;14.98,-18.58,;16.32,-19.35,;13.65,-19.35,;13.65,-20.89,;12.32,-21.67,;10.98,-20.9,;9.64,-21.67,;8.31,-20.9,;8.31,-19.35,;9.64,-18.58,;10.98,-19.35,;14.99,-21.66,;16.32,-20.89,;14.99,-23.2,;13.74,-24.11,;14.22,-25.57,;15.76,-25.57,;16.23,-24.11,;17.58,-23.36,;18.9,-24.15,;20.25,-23.4,;21.57,-24.19,;22.91,-23.44,;24.24,-24.24,;22.94,-21.9,;13.31,-26.82,;13.94,-28.23,;13.18,-29.56,;13.95,-30.89,;13.19,-32.22,;11.64,-32.23,;10.88,-33.55,;9.35,-33.56,;8.58,-32.23,;9.34,-30.9,;10.88,-30.9,;11.63,-29.56,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31-,32+,33-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50228075
PNG
(6,6-dimethyl-3-(1',1'-dimethylheptyl)-6H-benzo[c]c...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(O)cc-23)c1
Show InChI InChI=1S/C24H32O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h10-11,13-15,25-26H,6-9,12H2,1-5H3
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4.80n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from CB2 receptor in mouse spleen membranes


J Med Chem 50: 6493-500 (2007)


Article DOI: 10.1021/jm070441u
BindingDB Entry DOI: 10.7270/Q2736QN9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253745
PNG
((S)-2-((S)-4-((R)-3-(4-Fluorophenyl)-2-(2-(methyla...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC |r|
Show InChI InChI=1S/C33H40FN5O4/c1-4-7-28-33(43)39(29(31(41)36-3)20-23-10-13-24-8-5-6-9-25(24)18-23)17-16-38(28)32(42)27(37-30(40)21-35-2)19-22-11-14-26(34)15-12-22/h5-6,8-15,18,27-29,35H,4,7,16-17,19-21H2,1-3H3,(H,36,41)(H,37,40)/t27-,28+,29+/m1/s1
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5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253748
PNG
((2S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1 |r|
Show InChI InChI=1S/C36H44FN5O4/c1-3-8-31-36(46)42(32(34(44)38-2)23-25-12-15-26-9-4-5-10-27(26)21-25)20-19-41(31)35(45)30(22-24-13-16-28(37)17-14-24)40-33(43)29-11-6-7-18-39-29/h4-5,9-10,12-17,21,29-32,39H,3,6-8,11,18-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t29-,30-,31+,32+/m1/s1
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5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189022
PNG
((S)-2-[(S)-4-[(R)-2-[(S)-2-acetylamino-3-(3H-imida...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCCN=C(N)N)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O |wU:20.22,4.17,32.44,44.55,(15.61,-28.99,;16.95,-28.22,;18.29,-29,;18.28,-30.54,;19.62,-28.23,;20.95,-29.01,;20.95,-30.55,;19.61,-31.31,;19.61,-32.85,;20.94,-33.61,;20.94,-35.15,;22.28,-35.93,;23.61,-35.14,;23.6,-33.61,;22.28,-32.85,;22.28,-31.31,;19.63,-26.68,;18.29,-25.92,;18.3,-24.38,;19.63,-23.6,;20.97,-24.38,;22.3,-23.6,;23.63,-24.37,;24.96,-23.6,;26.29,-24.37,;27.63,-23.59,;28.97,-24.36,;27.63,-22.05,;20.96,-25.92,;22.29,-26.69,;19.63,-22.06,;20.96,-21.31,;18.29,-21.31,;16.95,-22.07,;15.62,-21.31,;14.28,-22.07,;12.95,-21.31,;12.95,-19.77,;11.61,-19.01,;14.28,-18.99,;15.61,-19.76,;18.29,-19.77,;19.63,-18.99,;20.97,-19.77,;19.63,-17.45,;20.97,-16.68,;22.31,-17.45,;22.47,-18.98,;23.98,-19.31,;24.76,-17.97,;23.72,-16.82,;18.29,-16.68,;18.29,-15.14,;16.95,-14.37,;19.62,-14.36,)|
Show InChI InChI=1S/C39H47FN10O5/c1-24(51)47-31(21-30-22-44-23-46-30)35(52)48-32(19-25-10-13-29(40)14-11-25)37(54)49-16-17-50(38(55)33(49)8-5-15-45-39(41)42)34(36(53)43-2)20-26-9-12-27-6-3-4-7-28(27)18-26/h3-4,6-7,9-14,18,22-23,31-34H,5,8,15-17,19-21H2,1-2H3,(H,43,53)(H,44,46)(H,47,51)(H,48,52)(H4,41,42,45)/t31-,32+,33-,34-/m0/s1
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5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50179466
PNG
((2R,5R)-5-acetylamino-2-(4-fluoro-benzyl)-6-(4-hyd...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](-[#6])=O)-[#6]-c1ccc(F)cc1
Show InChI InChI=1S/C41H50FN7O5/c1-26(50)47-34(24-28-12-19-35(51)20-13-28)18-15-32(22-27-10-16-33(42)17-11-27)38(52)48-36(8-5-21-46-41(43)44)40(54)49-37(39(53)45-2)25-29-9-14-30-6-3-4-7-31(30)23-29/h3-4,6-7,9-14,16-17,19-20,23,32,34,36-37,51H,5,8,15,18,21-22,24-25H2,1-2H3,(H,45,53)(H,47,50)(H,48,52)(H,49,54)(H4,43,44,46)/t32-,34-,36+,37+/m1/s1
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5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to MC4 receptor


Bioorg Med Chem Lett 16: 1721-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.005
BindingDB Entry DOI: 10.7270/Q2ZS2W2N
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253749
PNG
(CHEMBL506762 | N-((1R)-1-[(4-Fluorophenyl)methyl]-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1 |r|
Show InChI InChI=1S/C36H44FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-14,21,27,30-32,39H,3,6,15-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189009
PNG
((S)-2-((S)-4-(3-(4-fluorophenyl)propanoyl)-3-(3-gu...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-1-[#6]-[#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#6]-[#6]-c1ccc(F)cc1
Show InChI InChI=1S/C31H37FN6O3/c1-35-29(40)27(20-22-8-12-23-5-2-3-6-24(23)19-22)38-18-17-37(26(30(38)41)7-4-16-36-31(33)34)28(39)15-11-21-9-13-25(32)14-10-21/h2-3,5-6,8-10,12-14,19,26-27H,4,7,11,15-18,20H2,1H3,(H,35,40)(H4,33,34,36)/t26-,27-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human MC4R


Bioorg Med Chem Lett 16: 4668-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.087
BindingDB Entry DOI: 10.7270/Q2W66KDF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50228074
PNG
(6,6-dimethyl-3-(1',1'-dimethylheptyl)-9-methoxy-6H...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(OC)cc-23)c1
Show InChI InChI=1S/C25H34O3/c1-7-8-9-10-13-24(2,3)17-14-21(26)23-19-16-18(27-6)11-12-20(19)25(4,5)28-22(23)15-17/h11-12,14-16,26H,7-10,13H2,1-6H3
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5.40n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from CB1 receptor in rat brain synaptosomes


J Med Chem 50: 6493-500 (2007)


Article DOI: 10.1021/jm070441u
BindingDB Entry DOI: 10.7270/Q2736QN9
More data for this
Ligand-Target Pair
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