BDBM50343649 (2S,5S,8S,11R,14S,17S,20S)-5-((1H-indol-3-yl)methyl)-8,17-dibenzyl-2,11-bis(3-guanidinopropyl)-14-methyl-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosane-20-carboxamide::CHEMBL1775062

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

InChI Key: InChIKey=RSKJGGLMXZWIBS-HAPMLZQOSA-N

Data: 3 IC50

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 3 hits for monomerid = 50343649   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Melanocortin receptor 3 (Homo sapiens (Human))	BDBM50343649 ((2S,5S,8S,11R,14S,17S,20S)-5-((1H-indol-3-yl)methy...) Show SMILES C[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O |r,wU:5.5,1.0,54.73,wD:27.28,58.61,16.16,41.44,(34.32,-23.94,;34.32,-25.48,;32.99,-26.24,;31.66,-25.48,;31.66,-23.94,;30.33,-26.24,;30.33,-27.78,;31.66,-28.56,;31.65,-30.1,;30.32,-30.86,;30.32,-32.4,;28.98,-33.17,;31.65,-33.18,;28.99,-25.48,;27.65,-26.24,;27.65,-27.78,;26.32,-25.48,;24.99,-26.26,;25,-27.8,;26.34,-28.55,;26.35,-30.09,;25.02,-30.87,;23.69,-30.11,;23.67,-28.57,;26.3,-23.94,;27.62,-23.15,;28.97,-23.91,;27.61,-21.62,;26.27,-20.86,;24.9,-21.57,;24.68,-23.1,;23.16,-23.35,;22.44,-21.99,;20.95,-21.61,;20.54,-20.12,;21.62,-19.02,;23.11,-19.41,;23.52,-20.89,;28.93,-20.83,;30.27,-21.59,;30.29,-23.13,;31.6,-20.8,;31.58,-19.26,;32.91,-18.47,;32.89,-16.93,;34.22,-16.15,;34.2,-14.61,;35.52,-13.83,;32.85,-13.85,;32.94,-21.56,;40.96,-21.59,;42.28,-20.81,;40.97,-23.13,;42.31,-23.89,;42.33,-25.43,;41,-26.21,;39.66,-25.45,;39.65,-23.91,;38.33,-26.23,;38.34,-27.77,;39.69,-28.53,;41.02,-27.75,;42.36,-28.51,;42.37,-30.05,;41.04,-30.82,;39.7,-30.07,;36.99,-25.48,;35.66,-26.24,;35.66,-27.78,;43.67,-26.18,;44.99,-25.4,;43.68,-27.72,)| Show InChI InChI=1S/C49H65N15O8/c1-28-42(67)62-37(24-29-12-4-2-5-13-29)45(70)60-34(41(50)66)20-21-40(65)59-35(18-10-22-55-48(51)52)44(69)64-39(26-31-27-57-33-17-9-8-16-32(31)33)47(72)63-38(25-30-14-6-3-7-15-30)46(71)61-36(43(68)58-28)19-11-23-56-49(53)54/h2-9,12-17,27-28,34-39,57H,10-11,18-26H2,1H3,(H2,50,66)(H,58,68)(H,59,65)(H,60,70)(H,61,71)(H,62,67)(H,63,72)(H,64,69)(H4,51,52,55)(H4,53,54,56)/t28-,34-,35-,36+,37-,38-,39-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting				Bioorg Med Chem Lett 21: 3099-102 (2011) Article DOI: 10.1016/j.bmcl.2011.03.019 BindingDB Entry DOI: 10.7270/Q2BC3ZVF
					More data for this Ligand-Target Pair
Melanocortin receptor 5 (MC5R) (Homo sapiens (Human))	BDBM50343649 ((2S,5S,8S,11R,14S,17S,20S)-5-((1H-indol-3-yl)methy...) Show SMILES C[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O |r,wU:5.5,1.0,54.73,wD:27.28,58.61,16.16,41.44,(34.32,-23.94,;34.32,-25.48,;32.99,-26.24,;31.66,-25.48,;31.66,-23.94,;30.33,-26.24,;30.33,-27.78,;31.66,-28.56,;31.65,-30.1,;30.32,-30.86,;30.32,-32.4,;28.98,-33.17,;31.65,-33.18,;28.99,-25.48,;27.65,-26.24,;27.65,-27.78,;26.32,-25.48,;24.99,-26.26,;25,-27.8,;26.34,-28.55,;26.35,-30.09,;25.02,-30.87,;23.69,-30.11,;23.67,-28.57,;26.3,-23.94,;27.62,-23.15,;28.97,-23.91,;27.61,-21.62,;26.27,-20.86,;24.9,-21.57,;24.68,-23.1,;23.16,-23.35,;22.44,-21.99,;20.95,-21.61,;20.54,-20.12,;21.62,-19.02,;23.11,-19.41,;23.52,-20.89,;28.93,-20.83,;30.27,-21.59,;30.29,-23.13,;31.6,-20.8,;31.58,-19.26,;32.91,-18.47,;32.89,-16.93,;34.22,-16.15,;34.2,-14.61,;35.52,-13.83,;32.85,-13.85,;32.94,-21.56,;40.96,-21.59,;42.28,-20.81,;40.97,-23.13,;42.31,-23.89,;42.33,-25.43,;41,-26.21,;39.66,-25.45,;39.65,-23.91,;38.33,-26.23,;38.34,-27.77,;39.69,-28.53,;41.02,-27.75,;42.36,-28.51,;42.37,-30.05,;41.04,-30.82,;39.7,-30.07,;36.99,-25.48,;35.66,-26.24,;35.66,-27.78,;43.67,-26.18,;44.99,-25.4,;43.68,-27.72,)| Show InChI InChI=1S/C49H65N15O8/c1-28-42(67)62-37(24-29-12-4-2-5-13-29)45(70)60-34(41(50)66)20-21-40(65)59-35(18-10-22-55-48(51)52)44(69)64-39(26-31-27-57-33-17-9-8-16-32(31)33)47(72)63-38(25-30-14-6-3-7-15-30)46(71)61-36(43(68)58-28)19-11-23-56-49(53)54/h2-9,12-17,27-28,34-39,57H,10-11,18-26H2,1H3,(H2,50,66)(H,58,68)(H,59,65)(H,60,70)(H,61,71)(H,62,67)(H,63,72)(H,64,69)(H4,51,52,55)(H4,53,54,56)/t28-,34-,35-,36+,37-,38-,39-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at human MC5R expressed in HEK293 cells assessed as intracellular cAMP accumulation				Bioorg Med Chem Lett 21: 3099-102 (2011) Article DOI: 10.1016/j.bmcl.2011.03.019 BindingDB Entry DOI: 10.7270/Q2BC3ZVF
					More data for this Ligand-Target Pair
Melanocyte-stimulating hormone receptor (Homo sapiens (Human))	BDBM50343649 ((2S,5S,8S,11R,14S,17S,20S)-5-((1H-indol-3-yl)methy...) Show SMILES C[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O |r,wU:5.5,1.0,54.73,wD:27.28,58.61,16.16,41.44,(34.32,-23.94,;34.32,-25.48,;32.99,-26.24,;31.66,-25.48,;31.66,-23.94,;30.33,-26.24,;30.33,-27.78,;31.66,-28.56,;31.65,-30.1,;30.32,-30.86,;30.32,-32.4,;28.98,-33.17,;31.65,-33.18,;28.99,-25.48,;27.65,-26.24,;27.65,-27.78,;26.32,-25.48,;24.99,-26.26,;25,-27.8,;26.34,-28.55,;26.35,-30.09,;25.02,-30.87,;23.69,-30.11,;23.67,-28.57,;26.3,-23.94,;27.62,-23.15,;28.97,-23.91,;27.61,-21.62,;26.27,-20.86,;24.9,-21.57,;24.68,-23.1,;23.16,-23.35,;22.44,-21.99,;20.95,-21.61,;20.54,-20.12,;21.62,-19.02,;23.11,-19.41,;23.52,-20.89,;28.93,-20.83,;30.27,-21.59,;30.29,-23.13,;31.6,-20.8,;31.58,-19.26,;32.91,-18.47,;32.89,-16.93,;34.22,-16.15,;34.2,-14.61,;35.52,-13.83,;32.85,-13.85,;32.94,-21.56,;40.96,-21.59,;42.28,-20.81,;40.97,-23.13,;42.31,-23.89,;42.33,-25.43,;41,-26.21,;39.66,-25.45,;39.65,-23.91,;38.33,-26.23,;38.34,-27.77,;39.69,-28.53,;41.02,-27.75,;42.36,-28.51,;42.37,-30.05,;41.04,-30.82,;39.7,-30.07,;36.99,-25.48,;35.66,-26.24,;35.66,-27.78,;43.67,-26.18,;44.99,-25.4,;43.68,-27.72,)| Show InChI InChI=1S/C49H65N15O8/c1-28-42(67)62-37(24-29-12-4-2-5-13-29)45(70)60-34(41(50)66)20-21-40(65)59-35(18-10-22-55-48(51)52)44(69)64-39(26-31-27-57-33-17-9-8-16-32(31)33)47(72)63-38(25-30-14-6-3-7-15-30)46(71)61-36(43(68)58-28)19-11-23-56-49(53)54/h2-9,12-17,27-28,34-39,57H,10-11,18-26H2,1H3,(H2,50,66)(H,58,68)(H,59,65)(H,60,70)(H,61,71)(H,62,67)(H,63,72)(H,64,69)(H4,51,52,55)(H4,53,54,56)/t28-,34-,35-,36+,37-,38-,39-/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting				Bioorg Med Chem Lett 21: 3099-102 (2011) Article DOI: 10.1016/j.bmcl.2011.03.019 BindingDB Entry DOI: 10.7270/Q2BC3ZVF
					More data for this Ligand-Target Pair