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BDBM50307255 CHEMBL592413::GWTLNSAGYLLGPRHYINLITRQRY-CONH2

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=SQXQKSDIKGRBPX-MNFZLFQXSA-N

Data: 2 KI

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 = 50307255   
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
GALR1


(Homo sapiens (Human))
BDBM50307255
PNG
(CHEMBL592413 | GWTLNSAGYLLGPRHYINLITRQRY-CONH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:111.115,131.138,95.103,84.88,68.80,52.59,30.39,20.28,8.17,2.2,137.142,153.158,154.161,171.176,191.196,wD:115.131,103.111,89.95,60.67,41.42,4.4,145.150,160.165,180.185,(26.61,-58.6,;26.58,-57.06,;27.89,-56.27,;29.25,-57.01,;27.87,-54.73,;26.53,-53.98,;25.2,-54.77,;25.23,-56.32,;23.86,-54.03,;23.83,-52.49,;25.14,-51.7,;26.49,-52.44,;27.81,-51.64,;27.79,-50.1,;29.1,-49.31,;26.44,-49.36,;25.12,-50.16,;22.54,-54.82,;21.14,-54.17,;19.88,-55.03,;21.03,-52.63,;22.3,-51.76,;22.17,-50.22,;23.34,-49.22,;22.74,-47.8,;21.21,-47.92,;20.86,-49.41,;19.63,-51.97,;18.21,-52.57,;18.02,-54.1,;16.99,-51.63,;17.18,-50.12,;18.6,-49.51,;18.79,-47.98,;20.2,-47.38,;20.4,-45.85,;19.17,-44.92,;21.81,-45.25,;15.57,-52.23,;14.34,-51.31,;14.54,-49.78,;12.94,-51.9,;12.81,-53.46,;11.14,-53.58,;10.5,-52.03,;11.77,-50.93,;11.77,-49.38,;10.41,-48.63,;13.1,-48.63,;13.08,-47.08,;14.42,-46.3,;15.76,-47.07,;14.41,-44.75,;15.73,-43.97,;17.08,-44.75,;18.42,-43.97,;17.1,-46.29,;13.07,-43.99,;13.06,-42.45,;14.39,-41.68,;11.72,-41.69,;10.4,-42.46,;10.4,-44.01,;9.07,-44.77,;11.75,-44.77,;11.73,-40.14,;10.37,-39.39,;9.05,-40.16,;10.38,-37.84,;11.71,-37.07,;13.04,-37.83,;13.06,-39.37,;14.39,-40.13,;15.71,-39.36,;17.06,-40.12,;15.72,-37.82,;14.38,-37.06,;9.03,-37.07,;9.02,-35.54,;10.36,-34.77,;7.68,-34.77,;7.69,-33.24,;6.36,-32.47,;5.02,-33.24,;6.34,-30.93,;7.68,-30.15,;5.01,-30.16,;5,-28.63,;6.32,-27.86,;3.66,-27.86,;2.32,-28.64,;2.35,-30.18,;3.67,-26.33,;2.31,-25.56,;.99,-26.34,;2.3,-24.01,;3.64,-23.23,;4.98,-24,;4.99,-25.56,;6.3,-23.23,;.97,-23.26,;.97,-21.72,;2.29,-20.94,;-.37,-20.95,;-1.7,-21.73,;-1.69,-23.27,;-3.03,-24.05,;-.35,-24.03,;-.37,-19.42,;-1.72,-18.65,;-3.04,-19.43,;-1.72,-17.11,;-3.07,-16.34,;-3.06,-14.81,;-1.75,-14.03,;-4.41,-14.04,;-5.73,-14.82,;-5.73,-16.36,;-4.47,-17.26,;-4.95,-18.72,;-6.5,-18.73,;-7.52,-19.88,;-9.02,-19.57,;-9.5,-18.1,;-8.48,-16.95,;-6.96,-17.27,;-4.41,-12.5,;-5.76,-11.74,;-7.08,-12.51,;-5.76,-10.2,;-7.11,-9.43,;-.4,-16.33,;-.41,-14.79,;.94,-17.09,;29.19,-53.93,;29.17,-52.39,;30.54,-54.67,;31.86,-53.88,;31.83,-52.34,;33.15,-51.55,;34.49,-52.29,;33.13,-50.01,;33.21,-54.62,;33.24,-56.17,;34.53,-53.83,;35.88,-54.58,;35.9,-56.11,;37.25,-56.86,;37.28,-58.4,;38.57,-56.06,;37.2,-53.78,;37.17,-52.24,;38.54,-54.52,;39.87,-53.73,;39.83,-52.18,;38.48,-51.44,;41.15,-51.4,;41.21,-54.47,;41.24,-56.01,;42.53,-53.68,;43.87,-54.42,;43.9,-55.97,;45.25,-56.71,;45.28,-58.25,;46.63,-58.99,;46.66,-60.53,;45.34,-61.32,;48.01,-61.28,;45.2,-53.63,;45.17,-52.08,;46.55,-54.37,;47.86,-53.57,;47.84,-52.03,;49.16,-51.24,;49.13,-49.7,;47.77,-48.95,;50.45,-48.91,;49.22,-54.32,;49.24,-55.86,;50.53,-53.52,;51.88,-54.27,;51.91,-55.81,;53.26,-56.56,;53.28,-58.09,;54.63,-58.84,;54.67,-60.38,;53.34,-61.18,;56.01,-61.12,;53.21,-53.48,;53.17,-51.93,;54.55,-54.22,;55.87,-53.42,;55.84,-51.88,;57.15,-51.09,;58.51,-51.83,;59.82,-51.04,;59.79,-49.5,;61.11,-48.71,;58.45,-48.76,;57.13,-49.55,;57.21,-54.17,;58.53,-53.38,;57.25,-55.7,)|
Show InChI InChI=1S/C130H198N40O33/c1-14-67(10)104(125(201)165-95(55-100(134)179)118(194)160-89(48-66(8)9)120(196)168-105(69(12)172)126(202)156-83(25-19-43-145-130(140)141)110(186)154-84(39-40-98(132)177)113(189)153-81(23-17-41-143-128(136)137)111(187)157-85(107(135)183)49-71-27-33-76(174)34-28-71)167-121(197)91(51-73-31-37-78(176)38-32-73)161-117(193)93(53-75-58-142-62-149-75)162-112(188)82(24-18-42-144-129(138)139)155-124(200)97-26-20-44-170(97)103(182)60-148-109(185)86(45-63(2)3)158-114(190)87(46-64(4)5)159-116(192)90(50-72-29-35-77(175)36-30-72)152-102(181)59-147-108(184)68(11)150-123(199)96(61-171)166-119(195)94(54-99(133)178)163-115(191)88(47-65(6)7)164-127(203)106(70(13)173)169-122(198)92(151-101(180)56-131)52-74-57-146-80-22-16-15-21-79(74)80/h15-16,21-22,27-38,57-58,62-70,81-97,104-106,146,171-176H,14,17-20,23-26,39-56,59-61,131H2,1-13H3,(H2,132,177)(H2,133,178)(H2,134,179)(H2,135,183)(H,142,149)(H,147,184)(H,148,185)(H,150,199)(H,151,180)(H,152,181)(H,153,189)(H,154,186)(H,155,200)(H,156,202)(H,157,187)(H,158,190)(H,159,192)(H,160,194)(H,161,193)(H,162,188)(H,163,191)(H,164,203)(H,165,201)(H,166,195)(H,167,197)(H,168,196)(H,169,198)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)/t67-,68-,69+,70+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,104-,105-,106-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Binding affinity to human GalR1


J Med Chem 53: 1871-5 (2010)


Article DOI: 10.1021/jm9018349
BindingDB Entry DOI: 10.7270/Q26D5TXJ
More data for this
Ligand-Target Pair
Galanin receptor 2


(Homo sapiens (Human))
BDBM50307255
PNG
(CHEMBL592413 | GWTLNSAGYLLGPRHYINLITRQRY-CONH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:111.115,131.138,95.103,84.88,68.80,52.59,30.39,20.28,8.17,2.2,137.142,153.158,154.161,171.176,191.196,wD:115.131,103.111,89.95,60.67,41.42,4.4,145.150,160.165,180.185,(26.61,-58.6,;26.58,-57.06,;27.89,-56.27,;29.25,-57.01,;27.87,-54.73,;26.53,-53.98,;25.2,-54.77,;25.23,-56.32,;23.86,-54.03,;23.83,-52.49,;25.14,-51.7,;26.49,-52.44,;27.81,-51.64,;27.79,-50.1,;29.1,-49.31,;26.44,-49.36,;25.12,-50.16,;22.54,-54.82,;21.14,-54.17,;19.88,-55.03,;21.03,-52.63,;22.3,-51.76,;22.17,-50.22,;23.34,-49.22,;22.74,-47.8,;21.21,-47.92,;20.86,-49.41,;19.63,-51.97,;18.21,-52.57,;18.02,-54.1,;16.99,-51.63,;17.18,-50.12,;18.6,-49.51,;18.79,-47.98,;20.2,-47.38,;20.4,-45.85,;19.17,-44.92,;21.81,-45.25,;15.57,-52.23,;14.34,-51.31,;14.54,-49.78,;12.94,-51.9,;12.81,-53.46,;11.14,-53.58,;10.5,-52.03,;11.77,-50.93,;11.77,-49.38,;10.41,-48.63,;13.1,-48.63,;13.08,-47.08,;14.42,-46.3,;15.76,-47.07,;14.41,-44.75,;15.73,-43.97,;17.08,-44.75,;18.42,-43.97,;17.1,-46.29,;13.07,-43.99,;13.06,-42.45,;14.39,-41.68,;11.72,-41.69,;10.4,-42.46,;10.4,-44.01,;9.07,-44.77,;11.75,-44.77,;11.73,-40.14,;10.37,-39.39,;9.05,-40.16,;10.38,-37.84,;11.71,-37.07,;13.04,-37.83,;13.06,-39.37,;14.39,-40.13,;15.71,-39.36,;17.06,-40.12,;15.72,-37.82,;14.38,-37.06,;9.03,-37.07,;9.02,-35.54,;10.36,-34.77,;7.68,-34.77,;7.69,-33.24,;6.36,-32.47,;5.02,-33.24,;6.34,-30.93,;7.68,-30.15,;5.01,-30.16,;5,-28.63,;6.32,-27.86,;3.66,-27.86,;2.32,-28.64,;2.35,-30.18,;3.67,-26.33,;2.31,-25.56,;.99,-26.34,;2.3,-24.01,;3.64,-23.23,;4.98,-24,;4.99,-25.56,;6.3,-23.23,;.97,-23.26,;.97,-21.72,;2.29,-20.94,;-.37,-20.95,;-1.7,-21.73,;-1.69,-23.27,;-3.03,-24.05,;-.35,-24.03,;-.37,-19.42,;-1.72,-18.65,;-3.04,-19.43,;-1.72,-17.11,;-3.07,-16.34,;-3.06,-14.81,;-1.75,-14.03,;-4.41,-14.04,;-5.73,-14.82,;-5.73,-16.36,;-4.47,-17.26,;-4.95,-18.72,;-6.5,-18.73,;-7.52,-19.88,;-9.02,-19.57,;-9.5,-18.1,;-8.48,-16.95,;-6.96,-17.27,;-4.41,-12.5,;-5.76,-11.74,;-7.08,-12.51,;-5.76,-10.2,;-7.11,-9.43,;-.4,-16.33,;-.41,-14.79,;.94,-17.09,;29.19,-53.93,;29.17,-52.39,;30.54,-54.67,;31.86,-53.88,;31.83,-52.34,;33.15,-51.55,;34.49,-52.29,;33.13,-50.01,;33.21,-54.62,;33.24,-56.17,;34.53,-53.83,;35.88,-54.58,;35.9,-56.11,;37.25,-56.86,;37.28,-58.4,;38.57,-56.06,;37.2,-53.78,;37.17,-52.24,;38.54,-54.52,;39.87,-53.73,;39.83,-52.18,;38.48,-51.44,;41.15,-51.4,;41.21,-54.47,;41.24,-56.01,;42.53,-53.68,;43.87,-54.42,;43.9,-55.97,;45.25,-56.71,;45.28,-58.25,;46.63,-58.99,;46.66,-60.53,;45.34,-61.32,;48.01,-61.28,;45.2,-53.63,;45.17,-52.08,;46.55,-54.37,;47.86,-53.57,;47.84,-52.03,;49.16,-51.24,;49.13,-49.7,;47.77,-48.95,;50.45,-48.91,;49.22,-54.32,;49.24,-55.86,;50.53,-53.52,;51.88,-54.27,;51.91,-55.81,;53.26,-56.56,;53.28,-58.09,;54.63,-58.84,;54.67,-60.38,;53.34,-61.18,;56.01,-61.12,;53.21,-53.48,;53.17,-51.93,;54.55,-54.22,;55.87,-53.42,;55.84,-51.88,;57.15,-51.09,;58.51,-51.83,;59.82,-51.04,;59.79,-49.5,;61.11,-48.71,;58.45,-48.76,;57.13,-49.55,;57.21,-54.17,;58.53,-53.38,;57.25,-55.7,)|
Show InChI InChI=1S/C130H198N40O33/c1-14-67(10)104(125(201)165-95(55-100(134)179)118(194)160-89(48-66(8)9)120(196)168-105(69(12)172)126(202)156-83(25-19-43-145-130(140)141)110(186)154-84(39-40-98(132)177)113(189)153-81(23-17-41-143-128(136)137)111(187)157-85(107(135)183)49-71-27-33-76(174)34-28-71)167-121(197)91(51-73-31-37-78(176)38-32-73)161-117(193)93(53-75-58-142-62-149-75)162-112(188)82(24-18-42-144-129(138)139)155-124(200)97-26-20-44-170(97)103(182)60-148-109(185)86(45-63(2)3)158-114(190)87(46-64(4)5)159-116(192)90(50-72-29-35-77(175)36-30-72)152-102(181)59-147-108(184)68(11)150-123(199)96(61-171)166-119(195)94(54-99(133)178)163-115(191)88(47-65(6)7)164-127(203)106(70(13)173)169-122(198)92(151-101(180)56-131)52-74-57-146-80-22-16-15-21-79(74)80/h15-16,21-22,27-38,57-58,62-70,81-97,104-106,146,171-176H,14,17-20,23-26,39-56,59-61,131H2,1-13H3,(H2,132,177)(H2,133,178)(H2,134,179)(H2,135,183)(H,142,149)(H,147,184)(H,148,185)(H,150,199)(H,151,180)(H,152,181)(H,153,189)(H,154,186)(H,155,200)(H,156,202)(H,157,187)(H,158,190)(H,159,192)(H,160,194)(H,161,193)(H,162,188)(H,163,191)(H,164,203)(H,165,201)(H,166,195)(H,167,197)(H,168,196)(H,169,198)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)/t67-,68-,69+,70+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,104-,105-,106-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.40n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of Eu-labeled galanin from human GalR2 by DELFIA competitive assay


J Med Chem 53: 1871-5 (2010)


Article DOI: 10.1021/jm9018349
BindingDB Entry DOI: 10.7270/Q26D5TXJ
More data for this
Ligand-Target Pair