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BDBM50205743 (2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-benzyl-5-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-3,6,9,17,20,31-hexaoxo-1,4,7,10,16,21-hexaazatricyclo[20.8.1.0^{24,29}]hentriaconta-24(29),25,27-triene-11-carboxamide::CHEMBL234629

SMILES: CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O

InChI Key: InChIKey=PVCJCCYBNKILDR-FUHNRYBUSA-N

Data: 4 IC50  4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50205743   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPalphaMSH from human MC5R expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Effect on human MC3R expressed in HEK293 cells assessed as intracellular cAMP accumulation

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPalphaMSH from human MC3R expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPalphaMSH from human MC4R expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPalphaMSH from human MC1R expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
PDB

KEGG

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UniProtKB/TrEMBL

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n/an/an/an/a>1.00E+4n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPalphaMSH from human MC1R expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
UniProtKB/SwissProt

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n/an/an/an/a>1.00E+4n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Effect on human MC5R expressed in HEK293 cells assessed as intracellular cAMP accumulation

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50205743
PNG
((2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-2-b...)
Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O |wU:36.38,9.8,wD:47.49,22.22,18.75,4.4,(-1.38,-16.95,;.11,-16.56,;.51,-15.07,;1.99,-14.67,;2.4,-13.19,;1.31,-12.1,;3.88,-12.79,;4.97,-13.88,;4.28,-11.3,;5.77,-10.91,;5.37,-12.39,;6.66,-13.23,;6.73,-14.77,;7.85,-12.27,;7.32,-10.83,;8.13,-9.59,;9.69,-9.6,;10.5,-8.27,;12.04,-8.31,;12.83,-6.94,;12.07,-5.59,;12.85,-4.26,;10.53,-5.57,;11.29,-4.23,;12.37,-3.14,;13.9,-3.37,;14.6,-1.99,;13.51,-.91,;13.58,.63,;12.29,1.47,;10.91,.76,;10.84,-.77,;12.13,-1.6,;9.79,-4.3,;8.24,-4.29,;7.47,-5.62,;7.48,-2.95,;8.25,-1.62,;7.48,-.29,;8.25,1.04,;7.48,2.38,;8.25,3.71,;7.49,5.04,;9.8,3.7,;5.94,-2.95,;5.14,-4.28,;5.89,-5.62,;3.6,-4.27,;2.85,-2.92,;1.31,-2.9,;.57,-1.55,;-.97,-1.53,;-1.75,-2.86,;-1,-4.2,;.54,-4.22,;2.65,-5.45,;1.12,-5.17,;-.05,-6.17,;-1.42,-5.47,;-2.73,-6.31,;-2.65,-7.86,;-1.27,-8.56,;.02,-7.72,;1.27,-8.64,;2.76,-8.25,;3.52,-9.58,;5,-9.54,;5.75,-8.2,;3.38,-6.82,;5.09,-6.94,;12.79,-9.65,;12,-10.97,;14.32,-9.67,)|
Show InChI InChI=1S/C52H69N13O8/c1-2-3-19-36(53)46(68)62-41-28-44(66)57-23-12-11-21-38(45(54)67)60-48(70)40(27-34-29-59-37-20-10-9-18-35(34)37)63-47(69)39(22-13-24-58-52(55)56)61-50(72)43(25-31-14-5-4-6-15-31)65-30-33-17-8-7-16-32(33)26-42(51(65)73)64-49(41)71/h4-10,14-18,20,29,36,38-43,59H,2-3,11-13,19,21-28,30,53H2,1H3,(H2,54,67)(H,57,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H4,55,56,58)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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n/an/an/an/a>1.00E+4n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Effect on human MC4R expressed in HEK293 cells assessed as intracellular cAMP accumulation

Bioorg Med Chem Lett 17: 2492-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.020
BindingDB Entry DOI: 10.7270/Q2FN15W9
More data for this
Ligand-Target Pair