BindingDB logo
myBDB logout

BDBM50267949 (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(acetyloxy)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]propanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(2S)-6-amino-1-[(2S)-2-{[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}pyrrolidin-1-yl]-4-carbamoyl-1-oxobu::CHEMBL504856

SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)=O)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

InChI Key: InChIKey=VHJOINJHZFYAGX-AXDPFIOISA-N

Data: 2 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 2 hits for monomerid = 50267949   
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
Ghrelin receptor


(Homo sapiens (Human))		BDBM50267949
PNG
((4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)=O)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:8.16,39.39,48.50,80.82,91.93,116.118,136.138,151.153,160.162,183.188,107.109,61.62,197.201,wD:4.4,52.53,71.73,127.129,145.147,172.176,179.184,188.192,205.209,217.223,221.226,19.25,28.31,98.100,(7.5,-7.44,;6.19,-6.65,;6.22,-5.11,;4.85,-7.38,;3.53,-6.58,;2.17,-7.32,;2.13,-8.86,;3.45,-9.66,;.79,-9.61,;-.52,-8.8,;-.49,-7.26,;.84,-6.54,;.87,-5,;-.44,-4.21,;-1.79,-4.95,;-1.81,-6.48,;.76,-11.15,;-.58,-11.89,;-1.9,-11.1,;-.61,-13.43,;.71,-14.22,;2.06,-13.47,;3.38,-14.26,;4.72,-13.51,;3.36,-15.8,;-1.95,-14.18,;-3.48,-14.2,;-4.27,-12.86,;-4.25,-15.54,;-3.47,-16.87,;-1.91,-16.85,;-5.79,-15.56,;-6.55,-16.9,;-5.77,-18.23,;-8.09,-16.92,;-8.85,-18.26,;3.56,-5.04,;2.24,-4.24,;4.91,-4.31,;4.94,-2.77,;3.63,-1.97,;3.67,-.46,;6.29,-2.01,;7.6,-2.82,;6.4,-.49,;5.22,.69,;5.95,2.19,;7.6,1.94,;7.62,.4,;8.97,-.3,;9.05,-1.84,;10.28,.53,;11.64,-.17,;11.71,-1.7,;13.1,-2.42,;13.18,-3.93,;11.88,-4.75,;14.56,-4.65,;12.95,.66,;12.88,2.22,;14.32,-.05,;15.6,.8,;15.53,2.35,;16.81,3.17,;16.89,4.71,;18.37,5.11,;19.2,3.83,;18.25,2.62,;16.97,.09,;17.03,-1.42,;18.26,.93,;19.62,.24,;19.69,-1.29,;18.41,-2.11,;18.48,-3.67,;19.86,-4.37,;17.2,-4.49,;20.92,1.07,;20.86,2.63,;22.28,.38,;23.6,1.22,;23.52,2.77,;22.14,3.47,;22.06,5,;20.69,5.7,;20.61,7.23,;21.89,8.06,;19.23,7.96,;24.94,.51,;25.02,-1,;26.25,1.36,;27.61,.65,;28.92,1.49,;28.85,3.04,;30.27,.8,;27.69,-.86,;26.39,-1.69,;29.06,-1.58,;29.14,-3.11,;27.85,-3.95,;26.49,-3.24,;25.18,-4.09,;25.26,-5.63,;23.82,-3.39,;30.51,-3.83,;31.82,-2.99,;30.63,-5.37,;31.98,-6.09,;33.28,-5.26,;34.64,-5.96,;35.96,-5.11,;35.88,-3.56,;37.3,-5.82,;32.06,-7.62,;30.78,-8.44,;33.44,-8.34,;33.51,-9.85,;34.89,-10.57,;36.19,-9.72,;37.55,-10.43,;38.86,-9.59,;40.21,-10.28,;40.28,-11.81,;41.52,-9.45,;32.22,-10.69,;30.87,-9.98,;32.29,-12.24,;31.01,-13.06,;29.66,-12.36,;29.59,-10.83,;28.21,-10.13,;28.14,-8.6,;26.76,-7.88,;31.09,-14.6,;32.47,-15.32,;29.81,-15.44,;29.88,-16.99,;31.26,-17.7,;32.56,-16.86,;33.92,-17.57,;34.01,-19.08,;35.23,-16.72,;28.6,-17.82,;27.24,-17.11,;28.66,-19.37,;27.38,-20.19,;26.03,-19.5,;24.74,-20.32,;27.46,-21.74,;28.83,-22.45,;26.18,-22.57,;26.25,-24.12,;27.63,-24.84,;28.94,-23.99,;30.29,-24.68,;31.6,-23.85,;32.96,-24.55,;24.96,-24.94,;23.61,-24.25,;25.03,-26.5,;26.42,-27.2,;27.72,-26.37,;29.08,-27.07,;29.16,-28.6,;30.54,-29.3,;30.61,-30.83,;26.49,-28.73,;27.88,-29.43,;25.2,-29.55,;23.61,-29.09,;22.65,-30.46,;23.66,-31.8,;25.02,-31.05,;26.3,-31.93,;27.65,-31.18,;26.26,-33.47,;24.96,-34.52,;25.55,-36.09,;27.23,-36.01,;27.38,-34.46,;28.82,-33.9,;29.04,-32.38,;30.02,-34.86,;31.45,-34.3,;31.68,-32.79,;32.66,-35.27,;32.42,-36.78,;34.09,-34.71,;35.29,-35.67,;35.06,-37.19,;36.26,-38.15,;36.03,-39.68,;37.23,-40.63,;36.99,-42.16,;36.73,-35.11,;36.95,-33.58,;37.94,-36.05,;39.39,-35.51,;39.63,-34,;41.05,-33.44,;41.29,-31.91,;42.26,-34.39,;40.59,-36.48,;40.36,-37.99,;42.03,-35.92,;43.23,-36.88,;43,-38.4,;41.56,-38.96,;41.33,-40.49,;39.89,-41.05,;42.53,-41.45,;44.67,-36.32,;44.89,-34.81,;45.87,-37.29,;45.92,-38.96,;47.52,-39.44,;48.47,-38.06,;47.33,-37,;47.76,-35.51,;46.69,-34.42,;49.26,-35.15,;49.68,-33.67,;51.18,-33.31,;52.25,-34.4,;53.74,-34.04,;54.81,-35.13,;56.31,-34.77,;56.73,-33.28,;57.38,-35.87,;48.61,-32.56,;47.12,-32.91,;49.04,-31.09,)|
Show InChI InChI=1S/C143H237N47O42/c1-74(2)63-94(125(215)177-92(43-49-109(152)198)137(227)187-59-23-38-104(187)134(224)178-93(140(230)231)35-22-58-162-143(157)158)179-118(208)81(29-12-16-52-144)166-114(204)77(7)164-132(222)102-36-25-61-189(102)139(229)105-39-26-62-190(105)136(226)91(32-15-19-55-147)176-117(207)83(31-14-18-54-146)170-130(220)99(70-192)183-123(213)89(44-50-111(200)201)172-115(205)82(30-13-17-53-145)167-116(206)84(33-20-56-160-141(153)154)168-119(209)86(40-46-106(149)195)171-121(211)88(42-48-108(151)197)175-135(225)113(76(5)6)186-124(214)85(34-21-57-161-142(155)156)169-120(210)87(41-47-107(150)196)173-128(218)97(66-80-68-159-73-163-80)182-122(212)90(45-51-112(202)203)174-133(223)103-37-24-60-188(103)138(228)100(71-193)184-126(216)95(64-75(3)4)180-127(217)96(65-79-27-10-9-11-28-79)181-131(221)101(72-232-78(8)194)185-129(219)98(69-191)165-110(199)67-148/h9-11,27-28,68,73-77,81-105,113,191-193H,12-26,29-67,69-72,144-148H2,1-8H3,(H2,149,195)(H2,150,196)(H2,151,197)(H2,152,198)(H,159,163)(H,164,222)(H,165,199)(H,166,204)(H,167,206)(H,168,209)(H,169,210)(H,170,220)(H,171,211)(H,172,205)(H,173,218)(H,174,223)(H,175,225)(H,176,207)(H,177,215)(H,178,224)(H,179,208)(H,180,217)(H,181,221)(H,182,212)(H,183,213)(H,184,216)(H,185,219)(H,186,214)(H,200,201)(H,202,203)(H,230,231)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)/t77-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



University of Western Ontario

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-0677 from human growth hormone secretagogue receptor

J Med Chem 52: 2196-203 (2009)


Article DOI: 10.1021/jm8014519
BindingDB Entry DOI: 10.7270/Q2X63NWQ
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))		BDBM50267949
PNG
((4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)=O)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:8.16,39.39,48.50,80.82,91.93,116.118,136.138,151.153,160.162,183.188,107.109,61.62,197.201,wD:4.4,52.53,71.73,127.129,145.147,172.176,179.184,188.192,205.209,217.223,221.226,19.25,28.31,98.100,(7.5,-7.44,;6.19,-6.65,;6.22,-5.11,;4.85,-7.38,;3.53,-6.58,;2.17,-7.32,;2.13,-8.86,;3.45,-9.66,;.79,-9.61,;-.52,-8.8,;-.49,-7.26,;.84,-6.54,;.87,-5,;-.44,-4.21,;-1.79,-4.95,;-1.81,-6.48,;.76,-11.15,;-.58,-11.89,;-1.9,-11.1,;-.61,-13.43,;.71,-14.22,;2.06,-13.47,;3.38,-14.26,;4.72,-13.51,;3.36,-15.8,;-1.95,-14.18,;-3.48,-14.2,;-4.27,-12.86,;-4.25,-15.54,;-3.47,-16.87,;-1.91,-16.85,;-5.79,-15.56,;-6.55,-16.9,;-5.77,-18.23,;-8.09,-16.92,;-8.85,-18.26,;3.56,-5.04,;2.24,-4.24,;4.91,-4.31,;4.94,-2.77,;3.63,-1.97,;3.67,-.46,;6.29,-2.01,;7.6,-2.82,;6.4,-.49,;5.22,.69,;5.95,2.19,;7.6,1.94,;7.62,.4,;8.97,-.3,;9.05,-1.84,;10.28,.53,;11.64,-.17,;11.71,-1.7,;13.1,-2.42,;13.18,-3.93,;11.88,-4.75,;14.56,-4.65,;12.95,.66,;12.88,2.22,;14.32,-.05,;15.6,.8,;15.53,2.35,;16.81,3.17,;16.89,4.71,;18.37,5.11,;19.2,3.83,;18.25,2.62,;16.97,.09,;17.03,-1.42,;18.26,.93,;19.62,.24,;19.69,-1.29,;18.41,-2.11,;18.48,-3.67,;19.86,-4.37,;17.2,-4.49,;20.92,1.07,;20.86,2.63,;22.28,.38,;23.6,1.22,;23.52,2.77,;22.14,3.47,;22.06,5,;20.69,5.7,;20.61,7.23,;21.89,8.06,;19.23,7.96,;24.94,.51,;25.02,-1,;26.25,1.36,;27.61,.65,;28.92,1.49,;28.85,3.04,;30.27,.8,;27.69,-.86,;26.39,-1.69,;29.06,-1.58,;29.14,-3.11,;27.85,-3.95,;26.49,-3.24,;25.18,-4.09,;25.26,-5.63,;23.82,-3.39,;30.51,-3.83,;31.82,-2.99,;30.63,-5.37,;31.98,-6.09,;33.28,-5.26,;34.64,-5.96,;35.96,-5.11,;35.88,-3.56,;37.3,-5.82,;32.06,-7.62,;30.78,-8.44,;33.44,-8.34,;33.51,-9.85,;34.89,-10.57,;36.19,-9.72,;37.55,-10.43,;38.86,-9.59,;40.21,-10.28,;40.28,-11.81,;41.52,-9.45,;32.22,-10.69,;30.87,-9.98,;32.29,-12.24,;31.01,-13.06,;29.66,-12.36,;29.59,-10.83,;28.21,-10.13,;28.14,-8.6,;26.76,-7.88,;31.09,-14.6,;32.47,-15.32,;29.81,-15.44,;29.88,-16.99,;31.26,-17.7,;32.56,-16.86,;33.92,-17.57,;34.01,-19.08,;35.23,-16.72,;28.6,-17.82,;27.24,-17.11,;28.66,-19.37,;27.38,-20.19,;26.03,-19.5,;24.74,-20.32,;27.46,-21.74,;28.83,-22.45,;26.18,-22.57,;26.25,-24.12,;27.63,-24.84,;28.94,-23.99,;30.29,-24.68,;31.6,-23.85,;32.96,-24.55,;24.96,-24.94,;23.61,-24.25,;25.03,-26.5,;26.42,-27.2,;27.72,-26.37,;29.08,-27.07,;29.16,-28.6,;30.54,-29.3,;30.61,-30.83,;26.49,-28.73,;27.88,-29.43,;25.2,-29.55,;23.61,-29.09,;22.65,-30.46,;23.66,-31.8,;25.02,-31.05,;26.3,-31.93,;27.65,-31.18,;26.26,-33.47,;24.96,-34.52,;25.55,-36.09,;27.23,-36.01,;27.38,-34.46,;28.82,-33.9,;29.04,-32.38,;30.02,-34.86,;31.45,-34.3,;31.68,-32.79,;32.66,-35.27,;32.42,-36.78,;34.09,-34.71,;35.29,-35.67,;35.06,-37.19,;36.26,-38.15,;36.03,-39.68,;37.23,-40.63,;36.99,-42.16,;36.73,-35.11,;36.95,-33.58,;37.94,-36.05,;39.39,-35.51,;39.63,-34,;41.05,-33.44,;41.29,-31.91,;42.26,-34.39,;40.59,-36.48,;40.36,-37.99,;42.03,-35.92,;43.23,-36.88,;43,-38.4,;41.56,-38.96,;41.33,-40.49,;39.89,-41.05,;42.53,-41.45,;44.67,-36.32,;44.89,-34.81,;45.87,-37.29,;45.92,-38.96,;47.52,-39.44,;48.47,-38.06,;47.33,-37,;47.76,-35.51,;46.69,-34.42,;49.26,-35.15,;49.68,-33.67,;51.18,-33.31,;52.25,-34.4,;53.74,-34.04,;54.81,-35.13,;56.31,-34.77,;56.73,-33.28,;57.38,-35.87,;48.61,-32.56,;47.12,-32.91,;49.04,-31.09,)|
Show InChI InChI=1S/C143H237N47O42/c1-74(2)63-94(125(215)177-92(43-49-109(152)198)137(227)187-59-23-38-104(187)134(224)178-93(140(230)231)35-22-58-162-143(157)158)179-118(208)81(29-12-16-52-144)166-114(204)77(7)164-132(222)102-36-25-61-189(102)139(229)105-39-26-62-190(105)136(226)91(32-15-19-55-147)176-117(207)83(31-14-18-54-146)170-130(220)99(70-192)183-123(213)89(44-50-111(200)201)172-115(205)82(30-13-17-53-145)167-116(206)84(33-20-56-160-141(153)154)168-119(209)86(40-46-106(149)195)171-121(211)88(42-48-108(151)197)175-135(225)113(76(5)6)186-124(214)85(34-21-57-161-142(155)156)169-120(210)87(41-47-107(150)196)173-128(218)97(66-80-68-159-73-163-80)182-122(212)90(45-51-112(202)203)174-133(223)103-37-24-60-188(103)138(228)100(71-193)184-126(216)95(64-75(3)4)180-127(217)96(65-79-27-10-9-11-28-79)181-131(221)101(72-232-78(8)194)185-129(219)98(69-191)165-110(199)67-148/h9-11,27-28,68,73-77,81-105,113,191-193H,12-26,29-67,69-72,144-148H2,1-8H3,(H2,149,195)(H2,150,196)(H2,151,197)(H2,152,198)(H,159,163)(H,164,222)(H,165,199)(H,166,204)(H,167,206)(H,168,209)(H,169,210)(H,170,220)(H,171,211)(H,172,205)(H,173,218)(H,174,223)(H,175,225)(H,176,207)(H,177,215)(H,178,224)(H,179,208)(H,180,217)(H,181,221)(H,182,212)(H,183,213)(H,184,216)(H,185,219)(H,186,214)(H,200,201)(H,202,203)(H,230,231)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)/t77-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...

J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair