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Compile Data Set for Download or QSAR

Found 1 hit of ec50 for monomerid = 50250072   
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
Pituitary adenylate cyclase-activating polypeptide type I receptor


(Homo sapiens (Human))
BDBM50250072
PNG
(CHEMBL498867 | [Tyr6]PACAP27)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O |r,wU:26.26,12.16,4.4,49.50,50.53,64.65,82.84,99.101,122.125,140.143,153.156,169.172,190.194,203.208,215.219,wD:20.22,2.2,37.37,56.57,70.71,88.90,111.114,131.134,148.152,160.163,178.181,198.203,208.212,(2.88,-21.44,;2.88,-22.98,;4.22,-23.75,;5.55,-22.98,;4.22,-25.29,;2.88,-26.06,;1.55,-25.29,;1.55,-23.75,;.21,-26.06,;-1.12,-25.29,;-2.45,-26.06,;-2.45,-27.6,;-3.79,-25.29,;-3.79,-23.75,;-2.45,-22.98,;-1.12,-23.75,;-2.45,-21.44,;-5.12,-26.06,;-6.45,-25.29,;-6.45,-23.75,;-7.79,-26.06,;-7.79,-27.6,;-6.45,-28.37,;-9.12,-25.29,;-10.46,-26.06,;-10.46,-27.6,;-11.79,-25.29,;-13.12,-26.06,;-11.79,-23.75,;-10.46,-22.98,;-9.04,-23.61,;-8.01,-22.46,;-8.78,-21.13,;-10.29,-21.45,;5.55,-26.06,;5.55,-27.6,;6.88,-25.29,;8.22,-26.06,;8.22,-27.6,;9.55,-28.37,;10.89,-27.6,;12.23,-28.37,;12.23,-29.92,;13.56,-30.69,;10.89,-30.69,;9.55,-29.92,;9.55,-25.29,;9.55,-23.75,;10.88,-26.06,;12.22,-25.29,;12.22,-23.75,;10.88,-22.98,;13.55,-22.98,;13.55,-26.06,;13.55,-27.6,;14.88,-25.29,;16.22,-26.06,;16.22,-27.6,;17.55,-28.37,;18.89,-27.6,;17.55,-29.91,;17.55,-25.29,;17.55,-23.75,;18.89,-26.06,;20.22,-25.29,;20.22,-23.75,;21.55,-22.98,;21.55,-26.06,;21.55,-27.6,;22.89,-25.29,;24.22,-26.06,;24.22,-27.6,;25.55,-28.37,;26.89,-27.6,;28.23,-28.37,;28.23,-29.92,;29.56,-30.69,;26.89,-30.69,;25.55,-29.92,;25.55,-25.29,;25.55,-23.75,;26.89,-26.06,;28.22,-25.29,;28.22,-23.75,;29.55,-22.98,;29.55,-26.06,;29.55,-27.6,;30.89,-25.29,;32.22,-26.06,;32.22,-27.6,;33.56,-28.37,;33.56,-29.91,;34.89,-30.68,;34.89,-32.22,;33.56,-32.99,;36.22,-32.99,;33.56,-25.29,;33.56,-23.75,;34.89,-26.06,;36.22,-25.29,;36.22,-23.75,;37.56,-22.98,;38.89,-23.76,;40.23,-22.98,;40.23,-21.44,;41.57,-20.67,;38.89,-20.67,;37.56,-21.44,;37.56,-26.06,;37.56,-27.6,;38.89,-25.29,;40.22,-26.06,;40.22,-27.6,;41.56,-28.37,;41.56,-29.91,;42.89,-30.68,;42.89,-32.22,;41.56,-32.99,;44.22,-32.99,;41.56,-25.29,;41.56,-23.75,;42.89,-26.06,;44.22,-25.29,;44.22,-23.75,;45.56,-22.98,;45.56,-21.44,;46.89,-20.67,;46.89,-19.13,;45.56,-26.06,;45.56,-27.6,;46.89,-25.29,;48.23,-26.06,;48.23,-27.6,;49.56,-28.37,;49.56,-29.91,;48.23,-30.68,;50.89,-30.68,;49.56,-25.29,;49.56,-23.75,;50.89,-26.06,;52.23,-25.29,;52.23,-23.75,;53.56,-22.98,;53.56,-21.44,;54.89,-20.67,;53.56,-26.06,;53.56,-27.6,;54.89,-25.29,;56.23,-26.06,;56.23,-27.6,;57.56,-25.29,;57.56,-23.75,;58.89,-26.06,;60.23,-25.29,;60.23,-23.75,;61.56,-22.98,;58.89,-22.98,;61.56,-26.06,;61.56,-27.6,;62.9,-25.29,;64.23,-26.06,;64.23,-27.6,;65.56,-28.37,;65.56,-29.91,;66.9,-30.68,;66.9,-32.22,;65.56,-25.29,;65.56,-23.75,;66.9,-26.06,;68.23,-25.29,;68.23,-23.75,;69.56,-22.98,;69.56,-21.44,;70.9,-20.67,;70.9,-19.13,;69.56,-26.06,;69.56,-27.6,;70.9,-25.29,;72.23,-26.06,;72.23,-27.6,;73.57,-28.37,;74.9,-27.6,;76.24,-28.37,;76.24,-29.92,;77.58,-30.69,;74.9,-30.69,;73.57,-29.92,;73.57,-25.29,;73.57,-23.75,;74.9,-26.06,;76.23,-25.29,;76.23,-23.75,;77.57,-22.98,;77.57,-21.44,;78.9,-23.75,;77.57,-26.06,;77.57,-27.6,;78.9,-25.29,;80.23,-26.06,;80.23,-27.6,;81.57,-25.29,;81.57,-23.75,;82.9,-26.06,;84.23,-25.29,;84.23,-23.75,;85.57,-26.06,;85.57,-27.6,;86.9,-25.29,;88.24,-26.06,;88.24,-27.6,;89.57,-28.37,;86.9,-28.37,;89.57,-25.29,;89.57,-23.75,;90.9,-26.06,;92.24,-25.29,;92.24,-23.75,;93.57,-22.98,;93.57,-21.44,;94.9,-23.75,;93.57,-26.06,;94.9,-25.29,;93.57,-27.6,)|
Show InChI InChI=1S/C142H224N40O40S/c1-16-74(10)113(179-108(192)65-156-120(202)102(62-109(193)194)173-135(217)104(66-183)176-119(201)88(146)61-83-64-153-69-157-83)139(221)174-101(60-82-36-44-87(190)45-37-82)133(215)182-114(78(14)186)140(222)175-103(63-110(195)196)132(214)178-106(68-185)136(218)172-100(59-81-34-42-86(189)43-35-81)131(213)177-105(67-184)134(216)164-93(29-24-53-155-142(151)152)126(208)170-98(57-79-30-38-84(187)39-31-79)129(211)163-92(28-23-52-154-141(149)150)124(206)161-89(25-17-20-49-143)122(204)165-94(46-47-107(147)191)127(209)166-95(48-54-223-15)121(203)159-77(13)118(200)180-111(72(6)7)137(219)167-91(27-19-22-51-145)123(205)162-90(26-18-21-50-144)125(207)171-99(58-80-32-40-85(188)41-33-80)130(212)169-97(56-71(4)5)128(210)160-75(11)116(198)158-76(12)117(199)181-112(73(8)9)138(220)168-96(115(148)197)55-70(2)3/h30-45,64,69-78,88-106,111-114,183-190H,16-29,46-63,65-68,143-146H2,1-15H3,(H2,147,191)(H2,148,197)(H,153,157)(H,156,202)(H,158,198)(H,159,203)(H,160,210)(H,161,206)(H,162,205)(H,163,211)(H,164,216)(H,165,204)(H,166,209)(H,167,219)(H,168,220)(H,169,212)(H,170,208)(H,171,207)(H,172,218)(H,173,217)(H,174,221)(H,175,222)(H,176,201)(H,177,213)(H,178,214)(H,179,192)(H,180,200)(H,181,199)(H,182,215)(H,193,194)(H,195,196)(H4,149,150,154)(H4,151,152,155)/t74-,75-,76-,77-,78+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 7.70n/an/an/an/a



Institut National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay


J Med Chem 52: 3308-16 (2009)


Article DOI: 10.1021/jm900291j
BindingDB Entry DOI: 10.7270/Q29023PC
More data for this
Ligand-Target Pair