new BindingDB logo
myBDB logout

BDBM50273362 (S)-1-(2-((S)-2-((S)-2-((S)-2-(2-((S)-2-((S)-2-((S)-2-((S)-2-((2S,3R)-2-((S)-3-(1H-indol-3-yl)-2-(2-(methylamino)acetamido)propanamido)-3-hydroxybutanamido)-4-methylpentanamido)-4-amino-4-oxobutanamido)-3-hydroxypropanamido)propanamido)acetamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)-4-methylpentanamido)acetyl)-N-((S)-1-((S)-1-((S)-6-amino-1-((S)-1-amino-5-guanidino-1-oxopentan-2-ylamino)-1-oxohexan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-5-guanidino-1-oxopentan-2-yl)pyrroli::CHEMBL505336

SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O

InChI Key: InChIKey=XKPQNKQIAFRTGO-OYSBIVGRSA-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 = 50273362   
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))
BDBM50273362
PNG
((S)-1-(2-((S)-2-((S)-2-((S)-2-(2-((S)-2-((S)-2-((S...)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |r,wU:48.47,26.33,145.148,67.72,110.116,122.136,96.100,wD:91.93,37.44,22.22,118.120,75.85,139.144,59.64,102.108,(48.91,-37.06,;47.43,-36.66,;47.03,-35.18,;45.54,-34.78,;45.14,-33.29,;43.65,-32.89,;43.25,-31.4,;41.77,-31.01,;41.37,-29.52,;39.88,-29.12,;39.48,-27.63,;38,-27.23,;37.6,-25.75,;36.11,-25.35,;35.71,-23.86,;34.22,-23.46,;33.13,-24.55,;33.82,-21.97,;35.04,-21.03,;34.83,-19.51,;36.05,-18.57,;35.84,-17.04,;37.06,-16.1,;36.76,-14.58,;35.3,-14.1,;34.14,-15.11,;35,-12.58,;36.16,-11.57,;37.62,-12.06,;38.78,-11.05,;38.48,-9.54,;39.7,-8.59,;41.12,-9.16,;39.48,-7.06,;33.55,-12.09,;33.25,-10.59,;34.4,-9.56,;31.79,-10.08,;30.63,-11.1,;30.93,-12.61,;29.77,-13.63,;30.07,-15.14,;28.92,-16.17,;27.46,-15.66,;29.22,-17.67,;31.49,-8.57,;30.03,-8.08,;28.87,-9.09,;29.71,-6.54,;30.8,-5.45,;30.02,-4.09,;28.52,-4.38,;28.33,-5.92,;27.1,-6.6,;25.77,-5.84,;27.11,-8.14,;25.76,-8.9,;25.78,-10.44,;27.12,-11.21,;24.45,-11.21,;24.45,-12.75,;25.78,-13.52,;25.78,-15.07,;27.12,-12.75,;23.11,-10.43,;21.78,-11.22,;21.79,-12.76,;20.45,-10.45,;20.45,-8.92,;21.79,-8.15,;21.78,-6.6,;23.11,-8.92,;19.1,-11.21,;17.76,-10.44,;17.76,-8.9,;16.43,-11.21,;16.43,-12.76,;17.77,-13.52,;19.1,-12.75,;20.43,-13.52,;20.44,-15.06,;21.77,-15.82,;19.1,-15.83,;17.77,-15.06,;15.1,-10.44,;13.77,-11.22,;13.77,-12.76,;12.44,-10.45,;11.09,-11.2,;9.75,-10.44,;9.75,-8.9,;8.42,-11.21,;8.41,-12.75,;7.08,-10.43,;5.75,-11.21,;5.76,-12.75,;4.42,-10.45,;4.42,-8.9,;5.75,-8.12,;3.09,-11.22,;1.76,-10.45,;1.76,-8.91,;.42,-11.22,;.43,-12.76,;1.76,-13.52,;3.09,-12.75,;1.76,-15.06,;-.92,-10.45,;-2.24,-11.22,;-2.24,-12.75,;-3.58,-10.45,;-3.58,-8.91,;-2.24,-8.14,;-2.24,-6.6,;-.91,-8.91,;-4.92,-11.21,;-6.26,-10.46,;-6.25,-8.91,;-7.59,-11.22,;-8.93,-10.45,;-10.25,-11.22,;-10.25,-12.76,;-11.61,-10.45,;-11.61,-8.92,;-10.26,-8.15,;-8.86,-8.77,;-7.83,-7.62,;-8.6,-6.29,;-8.13,-4.82,;-9.15,-3.68,;-10.66,-4,;-11.15,-5.46,;-10.12,-6.6,;-12.94,-11.22,;-14.29,-10.45,;-14.28,-8.91,;-15.62,-11.22,;-16.94,-10.44,;-18.28,-11.21,;-7.59,-12.76,;-8.92,-13.53,;-6.25,-13.53,;38.48,-16.68,;39.7,-15.74,;38.69,-18.2,;40.12,-18.79,;41.34,-17.85,;42.77,-18.43,;43.98,-17.49,;45.41,-18.06,;46.64,-17.13,;46.41,-15.57,;48.06,-17.69,;40.33,-20.32,;41.76,-20.89,;39.1,-21.26,)|
Show InChI InChI=1S/C104H174N30O22/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-39-83(139)114-44-27-26-34-71(91(146)124-70(88(106)143)35-28-45-115-102(107)108)125-92(147)72(36-29-46-116-103(109)110)126-93(148)73(37-30-47-117-104(111)112)127-100(155)81-38-31-48-134(81)86(142)58-120-90(145)74(49-60(2)3)128-94(149)75(50-61(4)5)129-96(151)77(52-65-40-42-67(137)43-41-65)122-85(141)57-119-89(144)63(8)121-99(154)80(59-135)132-97(152)79(54-82(105)138)130-95(150)76(51-62(6)7)131-101(156)87(64(9)136)133-98(153)78(123-84(140)56-113-10)53-66-55-118-69-33-25-24-32-68(66)69/h24-25,32-33,40-43,55,60-64,70-81,87,113,118,135-137H,11-23,26-31,34-39,44-54,56-59H2,1-10H3,(H2,105,138)(H2,106,143)(H,114,139)(H,119,144)(H,120,145)(H,121,154)(H,122,141)(H,123,140)(H,124,146)(H,125,147)(H,126,148)(H,127,155)(H,128,149)(H,129,151)(H,130,150)(H,131,156)(H,132,152)(H,133,153)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t63-,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.30n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of europium-labeled galanin from human GalR1 expressed in HEK293 EBNA cells


J Med Chem 51: 8038-47 (2008)


Article DOI: 10.1021/jm801088x
BindingDB Entry DOI: 10.7270/Q22B8ZXD
More data for this
Ligand-Target Pair
Galanin receptor 2


(Homo sapiens (Human))
BDBM50273362
PNG
((S)-1-(2-((S)-2-((S)-2-((S)-2-(2-((S)-2-((S)-2-((S...)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |r,wU:48.47,26.33,145.148,67.72,110.116,122.136,96.100,wD:91.93,37.44,22.22,118.120,75.85,139.144,59.64,102.108,(48.91,-37.06,;47.43,-36.66,;47.03,-35.18,;45.54,-34.78,;45.14,-33.29,;43.65,-32.89,;43.25,-31.4,;41.77,-31.01,;41.37,-29.52,;39.88,-29.12,;39.48,-27.63,;38,-27.23,;37.6,-25.75,;36.11,-25.35,;35.71,-23.86,;34.22,-23.46,;33.13,-24.55,;33.82,-21.97,;35.04,-21.03,;34.83,-19.51,;36.05,-18.57,;35.84,-17.04,;37.06,-16.1,;36.76,-14.58,;35.3,-14.1,;34.14,-15.11,;35,-12.58,;36.16,-11.57,;37.62,-12.06,;38.78,-11.05,;38.48,-9.54,;39.7,-8.59,;41.12,-9.16,;39.48,-7.06,;33.55,-12.09,;33.25,-10.59,;34.4,-9.56,;31.79,-10.08,;30.63,-11.1,;30.93,-12.61,;29.77,-13.63,;30.07,-15.14,;28.92,-16.17,;27.46,-15.66,;29.22,-17.67,;31.49,-8.57,;30.03,-8.08,;28.87,-9.09,;29.71,-6.54,;30.8,-5.45,;30.02,-4.09,;28.52,-4.38,;28.33,-5.92,;27.1,-6.6,;25.77,-5.84,;27.11,-8.14,;25.76,-8.9,;25.78,-10.44,;27.12,-11.21,;24.45,-11.21,;24.45,-12.75,;25.78,-13.52,;25.78,-15.07,;27.12,-12.75,;23.11,-10.43,;21.78,-11.22,;21.79,-12.76,;20.45,-10.45,;20.45,-8.92,;21.79,-8.15,;21.78,-6.6,;23.11,-8.92,;19.1,-11.21,;17.76,-10.44,;17.76,-8.9,;16.43,-11.21,;16.43,-12.76,;17.77,-13.52,;19.1,-12.75,;20.43,-13.52,;20.44,-15.06,;21.77,-15.82,;19.1,-15.83,;17.77,-15.06,;15.1,-10.44,;13.77,-11.22,;13.77,-12.76,;12.44,-10.45,;11.09,-11.2,;9.75,-10.44,;9.75,-8.9,;8.42,-11.21,;8.41,-12.75,;7.08,-10.43,;5.75,-11.21,;5.76,-12.75,;4.42,-10.45,;4.42,-8.9,;5.75,-8.12,;3.09,-11.22,;1.76,-10.45,;1.76,-8.91,;.42,-11.22,;.43,-12.76,;1.76,-13.52,;3.09,-12.75,;1.76,-15.06,;-.92,-10.45,;-2.24,-11.22,;-2.24,-12.75,;-3.58,-10.45,;-3.58,-8.91,;-2.24,-8.14,;-2.24,-6.6,;-.91,-8.91,;-4.92,-11.21,;-6.26,-10.46,;-6.25,-8.91,;-7.59,-11.22,;-8.93,-10.45,;-10.25,-11.22,;-10.25,-12.76,;-11.61,-10.45,;-11.61,-8.92,;-10.26,-8.15,;-8.86,-8.77,;-7.83,-7.62,;-8.6,-6.29,;-8.13,-4.82,;-9.15,-3.68,;-10.66,-4,;-11.15,-5.46,;-10.12,-6.6,;-12.94,-11.22,;-14.29,-10.45,;-14.28,-8.91,;-15.62,-11.22,;-16.94,-10.44,;-18.28,-11.21,;-7.59,-12.76,;-8.92,-13.53,;-6.25,-13.53,;38.48,-16.68,;39.7,-15.74,;38.69,-18.2,;40.12,-18.79,;41.34,-17.85,;42.77,-18.43,;43.98,-17.49,;45.41,-18.06,;46.64,-17.13,;46.41,-15.57,;48.06,-17.69,;40.33,-20.32,;41.76,-20.89,;39.1,-21.26,)|
Show InChI InChI=1S/C104H174N30O22/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-39-83(139)114-44-27-26-34-71(91(146)124-70(88(106)143)35-28-45-115-102(107)108)125-92(147)72(36-29-46-116-103(109)110)126-93(148)73(37-30-47-117-104(111)112)127-100(155)81-38-31-48-134(81)86(142)58-120-90(145)74(49-60(2)3)128-94(149)75(50-61(4)5)129-96(151)77(52-65-40-42-67(137)43-41-65)122-85(141)57-119-89(144)63(8)121-99(154)80(59-135)132-97(152)79(54-82(105)138)130-95(150)76(51-62(6)7)131-101(156)87(64(9)136)133-98(153)78(123-84(140)56-113-10)53-66-55-118-69-33-25-24-32-68(66)69/h24-25,32-33,40-43,55,60-64,70-81,87,113,118,135-137H,11-23,26-31,34-39,44-54,56-59H2,1-10H3,(H2,105,138)(H2,106,143)(H,114,139)(H,119,144)(H,120,145)(H,121,154)(H,122,141)(H,123,140)(H,124,146)(H,125,147)(H,126,148)(H,127,155)(H,128,149)(H,129,151)(H,130,150)(H,131,156)(H,132,152)(H,133,153)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t63-,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
66n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells


J Med Chem 51: 8038-47 (2008)


Article DOI: 10.1021/jm801088x
BindingDB Entry DOI: 10.7270/Q22B8ZXD
More data for this
Ligand-Target Pair