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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Somatostatin receptor type 5' and Ligand = 'BDBM84618'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM84618
PNG
(Leu8, D-Trp22, Tyr25 SST-28)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O |wU:20.25,66.67,34.39,86.87,47.48,13.12,62.64,54.55,8.8,173.178,150.153,184.190,195.202,130.222,203.210,106.108,146.219,134.136,wD:215.224,4.4,28.31,77.78,97.98,115.116,159.162,42.43,124.126,120.225,212.221,(1.57,-4.92,;1.57,-3.38,;2.9,-2.61,;.16,-2.8,;.16,-1.27,;-1.16,-.49,;-2.36,-1.44,;-2.12,-2.97,;-3.73,-.94,;-3.94,.59,;-4.93,-1.85,;-6.01,-.9,;-5.59,.59,;-7.5,-1.19,;-6.87,.38,;-7.91,1.38,;-9.11,.71,;-8.9,-.53,;-10.19,-1.4,;-10.1,-2.89,;-11.67,-.61,;-11.67,.96,;-10.56,1.87,;-9.19,1.34,;-10.76,3.36,;-12.96,-1.48,;-14.28,-.61,;-14.12,.96,;-15.69,-1.23,;-15.81,-2.76,;-14.41,-3.38,;-16.97,-.36,;-18.25,-1.19,;-18.13,-2.72,;-19.62,-.57,;-19.79,.96,;-18.38,1.67,;-17.1,.8,;-18.25,3.16,;-20.9,-1.44,;-22.23,-.61,;-22.23,.92,;-23.59,-1.31,;-23.72,-2.8,;-24.88,-.44,;-26.2,-1.31,;-26.12,-2.8,;-27.57,-.57,;-28.81,-1.4,;-27.57,.96,;-26.16,1.46,;1.53,-.53,;1.53,.96,;2.81,-1.35,;4.09,-.4,;3.93,1.13,;5.5,-1.02,;5.62,-2.6,;6.78,-.15,;6.7,1.25,;7.98,1.79,;8.97,.8,;8.27,-.65,;9.76,-.4,;10.18,1.09,;10.8,-1.31,;12.08,-.44,;11.95,1.13,;13.32,1.79,;13.15,3.36,;14.48,4.03,;14.48,5.56,;15.72,6.43,;13.07,6.26,;13.4,-1.07,;13.53,-2.6,;14.64,-.2,;15.93,-1.02,;15.93,-2.6,;17.25,-3.18,;17.25,-4.75,;18.53,-5.53,;15.93,-5.45,;17.29,-.32,;17.29,1.17,;18.53,-1.15,;19.82,-.24,;19.69,1.34,;21.02,1.96,;21.02,3.53,;22.34,4.15,;22.34,5.68,;23.62,6.51,;20.98,6.34,;21.22,-.98,;21.22,-2.47,;22.47,-.15,;23.79,-1.02,;23.79,-2.6,;25.07,-3.18,;25.07,-4.71,;26.48,-5.33,;26.4,-6.82,;25.16,-.28,;25.16,1.25,;26.48,-1.07,;27.76,-.15,;27.6,1.38,;29.17,-.82,;29.25,-2.31,;30.45,.05,;31.69,-.9,;33.02,-.11,;33.02,1.42,;34.38,-.86,;35.67,.01,;37.07,-.73,;36.95,-2.31,;38.36,-2.89,;38.52,-4.46,;37.16,-5.2,;37.16,-6.78,;38.56,-7.44,;38.56,-8.97,;39.89,-6.65,;39.89,-5.16,;41.29,-4.58,;41.21,-7.48,;42.54,-6.57,;42.41,-5.04,;43.94,-7.31,;45.23,-6.57,;45.23,-5.04,;43.86,-4.38,;46.51,-4.17,;48,-4.57,;48.01,-6.21,;46.68,-6.99,;46.68,-8.53,;48.01,-9.3,;48.01,-10.84,;49.35,-8.53,;49.35,-6.99,;46.34,-2.64,;47.71,-1.89,;47.71,-.36,;49.07,-2.6,;50.48,-1.81,;50.36,-.24,;48.99,.42,;51.68,.55,;53.01,-.28,;54.21,.63,;55.49,-.2,;56.69,.71,;56.23,2.16,;51.68,2.12,;50.32,2.78,;49.07,1.96,;50.32,4.36,;51.6,5.22,;52.92,4.4,;53.05,2.95,;54.54,2.58,;55.28,3.9,;56.81,4.15,;57.27,5.68,;56.23,6.84,;54.7,6.51,;54.29,5.02,;48.91,5.14,;47.63,4.27,;47.75,2.78,;46.22,4.94,;46.09,6.51,;47.5,7.29,;47.5,8.78,;48.78,9.61,;50.11,8.87,;50.11,7.34,;48.83,6.55,;44.94,4.03,;43.53,4.85,;42.2,4.11,;43.53,6.43,;44.89,7.13,;44.73,8.74,;46.01,9.53,;46.01,11.1,;44.69,11.85,;43.36,11.02,;43.36,9.45,;42.16,7.25,;40.92,6.38,;40.92,4.85,;39.47,7.13,;39.35,8.66,;40.76,9.32,;40.76,10.81,;41.96,8.45,;38.15,6.34,;38.27,4.77,;39.64,4.15,;36.95,3.94,;35.58,4.56,;35.58,6.14,;36.91,6.63,;36.91,8.16,;35.42,8.58,;37.07,2.37,;35.67,1.58,;34.38,2.37,;49.47,-4.08,;48.7,-5.42,;51.01,-4.08,;43.94,-8.8,;42.58,-9.59,;45.23,-9.55,;35.83,-4.5,;34.55,-5.29,;35.83,-3.01,)|
Show InChI InChI=1S/C138H209N41O40S2/c1-68(2)53-89(165-112(194)71(5)156-130(212)101-38-26-52-179(101)135(217)96(60-105(145)188)172-127(209)97(64-181)173-125(207)94(58-103(143)186)166-111(193)70(4)154-113(195)81(142)63-180)120(202)157-72(6)134(216)178-51-25-39-102(178)131(213)164-87(37-24-50-151-138(148)149)116(198)163-88(44-45-107(190)191)118(200)160-86(36-23-49-150-137(146)147)115(197)159-83(33-17-20-46-139)114(196)155-69(3)110(192)153-62-106(189)158-99-66-220-221-67-100(136(218)219)175-128(210)98(65-182)174-133(215)109(74(8)184)177-126(208)92(56-77-40-42-79(185)43-41-77)171-132(214)108(73(7)183)176-119(201)85(35-19-22-48-141)161-123(205)93(57-78-61-152-82-32-16-15-31-80(78)82)169-122(204)91(55-76-29-13-10-14-30-76)167-121(203)90(54-75-27-11-9-12-28-75)168-124(206)95(59-104(144)187)170-117(199)84(162-129(99)211)34-18-21-47-140/h9-16,27-32,40-43,61,68-74,81,83-102,108-109,152,180-185H,17-26,33-39,44-60,62-67,139-142H2,1-8H3,(H2,143,186)(H2,144,187)(H2,145,188)(H,153,192)(H,154,195)(H,155,196)(H,156,212)(H,157,202)(H,158,189)(H,159,197)(H,160,200)(H,161,205)(H,162,211)(H,163,198)(H,164,213)(H,165,194)(H,166,193)(H,167,203)(H,168,206)(H,169,204)(H,170,199)(H,171,214)(H,172,209)(H,173,207)(H,174,215)(H,175,210)(H,176,201)(H,177,208)(H,190,191)(H,218,219)(H4,146,147,150)(H4,148,149,151)/t69-,70-,71-,72-,73+,74+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,108-,109-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.0260n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




Endocrinology 135: 2814-7 (1994)


Article DOI: 10.1210/endo.135.6.7988476
BindingDB Entry DOI: 10.7270/Q2959G27
More data for this
Ligand-Target Pair