Found 2 hits Enz. Inhib. hit(s) with Target = 'Pituitary adenylate cyclase-activating polypeptide type I receptor' and Ligand = 'BDBM50250070' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Pituitary adenylate cyclase-activating polypeptide type I receptor
(Homo sapiens (Human)) | BDBM50250070
(CHEMBL524471 | [Cha6]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](CC1CCCCC1)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:26.26,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:20.22,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(5.36,-45.78,;5.36,-47.32,;6.7,-48.09,;8.03,-47.32,;6.7,-49.63,;5.36,-50.4,;4.02,-49.63,;4.02,-48.09,;2.69,-50.4,;1.36,-49.63,;.03,-50.4,;.03,-51.94,;-1.3,-49.63,;-1.3,-48.09,;.03,-47.32,;1.36,-48.09,;.03,-45.78,;-2.63,-50.4,;-3.97,-49.63,;-3.97,-48.09,;-5.31,-50.4,;-5.31,-51.94,;-3.97,-52.71,;-6.64,-49.63,;-7.97,-50.4,;-7.97,-51.94,;-9.3,-49.63,;-10.63,-50.4,;-9.3,-48.09,;-7.97,-47.32,;-6.56,-47.95,;-5.53,-46.8,;-6.3,-45.46,;-7.81,-45.79,;8.03,-50.4,;8.03,-51.94,;9.36,-49.63,;10.69,-50.4,;10.69,-51.94,;12.02,-52.7,;12.01,-54.24,;13.33,-55.01,;14.67,-54.24,;14.67,-52.71,;13.34,-51.93,;12.02,-49.63,;12.02,-48.09,;13.36,-50.4,;14.7,-49.63,;14.7,-48.09,;13.36,-47.32,;16.03,-47.32,;16.03,-50.4,;16.03,-51.94,;17.36,-49.63,;18.69,-50.4,;18.69,-51.94,;20.02,-52.71,;21.36,-51.94,;20.02,-54.25,;20.02,-49.63,;20.02,-48.09,;21.36,-50.4,;22.7,-49.63,;22.7,-48.09,;24.03,-47.32,;24.03,-50.4,;24.03,-51.94,;25.36,-49.63,;26.69,-50.4,;26.69,-51.94,;28.02,-52.71,;29.36,-51.93,;30.7,-52.71,;30.7,-54.25,;32.03,-55.03,;29.36,-55.03,;28.02,-54.25,;28.02,-49.63,;28.02,-48.09,;29.35,-50.4,;30.69,-49.63,;30.69,-48.09,;32.03,-47.32,;32.03,-50.4,;32.03,-51.94,;33.36,-49.63,;34.69,-50.4,;34.69,-51.94,;36.02,-52.71,;36.02,-54.25,;37.35,-55.02,;37.35,-56.56,;36.02,-57.33,;38.69,-57.33,;36.02,-49.63,;36.02,-48.09,;37.35,-50.4,;38.69,-49.63,;38.69,-48.09,;40.03,-47.32,;41.36,-48.09,;42.7,-47.32,;42.7,-45.78,;44.03,-45.01,;41.36,-45,;40.03,-45.78,;40.03,-50.4,;40.03,-51.94,;41.36,-49.63,;42.69,-50.4,;42.69,-51.94,;44.02,-52.71,;44.02,-54.25,;45.35,-55.02,;45.35,-56.56,;44.02,-57.33,;46.69,-57.33,;44.02,-49.63,;44.02,-48.09,;45.35,-50.4,;46.69,-49.63,;46.69,-48.09,;48.03,-47.32,;48.03,-45.78,;49.36,-45.01,;49.36,-43.47,;48.03,-50.4,;48.03,-51.94,;49.36,-49.63,;50.69,-50.4,;50.69,-51.94,;52.02,-52.71,;52.02,-54.25,;50.69,-55.02,;53.35,-55.02,;52.02,-49.63,;52.02,-48.09,;53.35,-50.4,;54.69,-49.63,;54.69,-48.09,;56.02,-47.32,;56.02,-45.78,;57.36,-45.01,;56.02,-50.4,;56.02,-51.94,;57.36,-49.63,;58.69,-50.4,;58.69,-51.94,;60.02,-49.63,;60.02,-48.09,;61.35,-50.4,;62.68,-49.63,;62.68,-48.09,;64.02,-47.32,;61.35,-47.32,;64.02,-50.4,;64.02,-51.94,;65.35,-49.63,;66.69,-50.4,;66.69,-51.94,;68.02,-52.71,;68.02,-54.25,;69.35,-55.02,;69.35,-56.56,;68.02,-49.63,;68.02,-48.09,;69.35,-50.4,;70.68,-49.63,;70.68,-48.09,;72.02,-47.32,;72.02,-45.78,;73.35,-45.01,;73.35,-43.47,;72.02,-50.4,;72.02,-51.94,;73.35,-49.63,;74.69,-50.4,;74.69,-51.94,;76.02,-52.71,;77.36,-51.93,;78.69,-52.71,;78.69,-54.25,;80.02,-55.03,;77.36,-55.03,;76.02,-54.25,;76.02,-49.63,;76.02,-48.09,;77.35,-50.4,;78.68,-49.63,;78.68,-48.09,;80.02,-47.32,;80.02,-45.78,;81.35,-48.09,;80.02,-50.4,;80.02,-51.94,;81.35,-49.63,;82.69,-50.4,;82.69,-51.94,;84.02,-49.63,;84.02,-48.09,;85.35,-50.4,;86.68,-49.63,;86.68,-48.09,;88.02,-50.4,;88.02,-51.94,;89.35,-49.63,;90.69,-50.4,;90.69,-51.94,;92.02,-52.71,;89.35,-52.71,;92.02,-49.63,;92.02,-48.09,;93.35,-50.4,;94.68,-49.63,;94.68,-48.09,;96.01,-47.32,;96.01,-45.78,;97.35,-48.09,;96.01,-50.4,;97.35,-49.63,;96.01,-51.94,)| Show InChI InChI=1S/C142H230N40O39S/c1-16-75(10)113(179-108(191)66-156-120(201)102(63-109(192)193)173-135(216)104(67-183)176-119(200)88(146)62-84-65-153-70-157-84)139(220)174-101(58-80-28-18-17-19-29-80)133(214)182-114(79(14)186)140(221)175-103(64-110(194)195)132(213)178-106(69-185)136(217)172-100(61-83-39-45-87(189)46-40-83)131(212)177-105(68-184)134(215)164-93(34-27-54-155-142(151)152)126(207)170-98(59-81-35-41-85(187)42-36-81)129(210)163-92(33-26-53-154-141(149)150)124(205)161-89(30-20-23-50-143)122(203)165-94(47-48-107(147)190)127(208)166-95(49-55-222-15)121(202)159-78(13)118(199)180-111(73(6)7)137(218)167-91(32-22-25-52-145)123(204)162-90(31-21-24-51-144)125(206)171-99(60-82-37-43-86(188)44-38-82)130(211)169-97(57-72(4)5)128(209)160-76(11)116(197)158-77(12)117(198)181-112(74(8)9)138(219)168-96(115(148)196)56-71(2)3/h35-46,65,70-80,88-106,111-114,183-189H,16-34,47-64,66-69,143-146H2,1-15H3,(H2,147,190)(H2,148,196)(H,153,157)(H,156,201)(H,158,197)(H,159,202)(H,160,209)(H,161,205)(H,162,204)(H,163,210)(H,164,215)(H,165,203)(H,166,208)(H,167,218)(H,168,219)(H,169,211)(H,170,207)(H,171,206)(H,172,217)(H,173,216)(H,174,220)(H,175,221)(H,176,200)(H,177,212)(H,178,213)(H,179,191)(H,180,199)(H,181,198)(H,182,214)(H,192,193)(H,194,195)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79+,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
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut National de la Recherche Scientifique
Curated by ChEMBL
| Assay Description
Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed in CHO cells by gamma- counter |
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 | |
Pituitary adenylate cyclase-activating polypeptide type I receptor
(Homo sapiens (Human)) | BDBM50250070
(CHEMBL524471 | [Cha6]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](CC1CCCCC1)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:26.26,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:20.22,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(5.36,-45.78,;5.36,-47.32,;6.7,-48.09,;8.03,-47.32,;6.7,-49.63,;5.36,-50.4,;4.02,-49.63,;4.02,-48.09,;2.69,-50.4,;1.36,-49.63,;.03,-50.4,;.03,-51.94,;-1.3,-49.63,;-1.3,-48.09,;.03,-47.32,;1.36,-48.09,;.03,-45.78,;-2.63,-50.4,;-3.97,-49.63,;-3.97,-48.09,;-5.31,-50.4,;-5.31,-51.94,;-3.97,-52.71,;-6.64,-49.63,;-7.97,-50.4,;-7.97,-51.94,;-9.3,-49.63,;-10.63,-50.4,;-9.3,-48.09,;-7.97,-47.32,;-6.56,-47.95,;-5.53,-46.8,;-6.3,-45.46,;-7.81,-45.79,;8.03,-50.4,;8.03,-51.94,;9.36,-49.63,;10.69,-50.4,;10.69,-51.94,;12.02,-52.7,;12.01,-54.24,;13.33,-55.01,;14.67,-54.24,;14.67,-52.71,;13.34,-51.93,;12.02,-49.63,;12.02,-48.09,;13.36,-50.4,;14.7,-49.63,;14.7,-48.09,;13.36,-47.32,;16.03,-47.32,;16.03,-50.4,;16.03,-51.94,;17.36,-49.63,;18.69,-50.4,;18.69,-51.94,;20.02,-52.71,;21.36,-51.94,;20.02,-54.25,;20.02,-49.63,;20.02,-48.09,;21.36,-50.4,;22.7,-49.63,;22.7,-48.09,;24.03,-47.32,;24.03,-50.4,;24.03,-51.94,;25.36,-49.63,;26.69,-50.4,;26.69,-51.94,;28.02,-52.71,;29.36,-51.93,;30.7,-52.71,;30.7,-54.25,;32.03,-55.03,;29.36,-55.03,;28.02,-54.25,;28.02,-49.63,;28.02,-48.09,;29.35,-50.4,;30.69,-49.63,;30.69,-48.09,;32.03,-47.32,;32.03,-50.4,;32.03,-51.94,;33.36,-49.63,;34.69,-50.4,;34.69,-51.94,;36.02,-52.71,;36.02,-54.25,;37.35,-55.02,;37.35,-56.56,;36.02,-57.33,;38.69,-57.33,;36.02,-49.63,;36.02,-48.09,;37.35,-50.4,;38.69,-49.63,;38.69,-48.09,;40.03,-47.32,;41.36,-48.09,;42.7,-47.32,;42.7,-45.78,;44.03,-45.01,;41.36,-45,;40.03,-45.78,;40.03,-50.4,;40.03,-51.94,;41.36,-49.63,;42.69,-50.4,;42.69,-51.94,;44.02,-52.71,;44.02,-54.25,;45.35,-55.02,;45.35,-56.56,;44.02,-57.33,;46.69,-57.33,;44.02,-49.63,;44.02,-48.09,;45.35,-50.4,;46.69,-49.63,;46.69,-48.09,;48.03,-47.32,;48.03,-45.78,;49.36,-45.01,;49.36,-43.47,;48.03,-50.4,;48.03,-51.94,;49.36,-49.63,;50.69,-50.4,;50.69,-51.94,;52.02,-52.71,;52.02,-54.25,;50.69,-55.02,;53.35,-55.02,;52.02,-49.63,;52.02,-48.09,;53.35,-50.4,;54.69,-49.63,;54.69,-48.09,;56.02,-47.32,;56.02,-45.78,;57.36,-45.01,;56.02,-50.4,;56.02,-51.94,;57.36,-49.63,;58.69,-50.4,;58.69,-51.94,;60.02,-49.63,;60.02,-48.09,;61.35,-50.4,;62.68,-49.63,;62.68,-48.09,;64.02,-47.32,;61.35,-47.32,;64.02,-50.4,;64.02,-51.94,;65.35,-49.63,;66.69,-50.4,;66.69,-51.94,;68.02,-52.71,;68.02,-54.25,;69.35,-55.02,;69.35,-56.56,;68.02,-49.63,;68.02,-48.09,;69.35,-50.4,;70.68,-49.63,;70.68,-48.09,;72.02,-47.32,;72.02,-45.78,;73.35,-45.01,;73.35,-43.47,;72.02,-50.4,;72.02,-51.94,;73.35,-49.63,;74.69,-50.4,;74.69,-51.94,;76.02,-52.71,;77.36,-51.93,;78.69,-52.71,;78.69,-54.25,;80.02,-55.03,;77.36,-55.03,;76.02,-54.25,;76.02,-49.63,;76.02,-48.09,;77.35,-50.4,;78.68,-49.63,;78.68,-48.09,;80.02,-47.32,;80.02,-45.78,;81.35,-48.09,;80.02,-50.4,;80.02,-51.94,;81.35,-49.63,;82.69,-50.4,;82.69,-51.94,;84.02,-49.63,;84.02,-48.09,;85.35,-50.4,;86.68,-49.63,;86.68,-48.09,;88.02,-50.4,;88.02,-51.94,;89.35,-49.63,;90.69,-50.4,;90.69,-51.94,;92.02,-52.71,;89.35,-52.71,;92.02,-49.63,;92.02,-48.09,;93.35,-50.4,;94.68,-49.63,;94.68,-48.09,;96.01,-47.32,;96.01,-45.78,;97.35,-48.09,;96.01,-50.4,;97.35,-49.63,;96.01,-51.94,)| Show InChI InChI=1S/C142H230N40O39S/c1-16-75(10)113(179-108(191)66-156-120(201)102(63-109(192)193)173-135(216)104(67-183)176-119(200)88(146)62-84-65-153-70-157-84)139(220)174-101(58-80-28-18-17-19-29-80)133(214)182-114(79(14)186)140(221)175-103(64-110(194)195)132(213)178-106(69-185)136(217)172-100(61-83-39-45-87(189)46-40-83)131(212)177-105(68-184)134(215)164-93(34-27-54-155-142(151)152)126(207)170-98(59-81-35-41-85(187)42-36-81)129(210)163-92(33-26-53-154-141(149)150)124(205)161-89(30-20-23-50-143)122(203)165-94(47-48-107(147)190)127(208)166-95(49-55-222-15)121(202)159-78(13)118(199)180-111(73(6)7)137(218)167-91(32-22-25-52-145)123(204)162-90(31-21-24-51-144)125(206)171-99(60-82-37-43-86(188)44-38-82)130(211)169-97(57-72(4)5)128(209)160-76(11)116(197)158-77(12)117(198)181-112(74(8)9)138(219)168-96(115(148)196)56-71(2)3/h35-46,65,70-80,88-106,111-114,183-189H,16-34,47-64,66-69,143-146H2,1-15H3,(H2,147,190)(H2,148,196)(H,153,157)(H,156,201)(H,158,197)(H,159,202)(H,160,209)(H,161,205)(H,162,204)(H,163,210)(H,164,215)(H,165,203)(H,166,208)(H,167,218)(H,168,219)(H,169,211)(H,170,207)(H,171,206)(H,172,217)(H,173,216)(H,174,220)(H,175,221)(H,176,200)(H,177,212)(H,178,213)(H,179,191)(H,180,199)(H,181,198)(H,182,214)(H,192,193)(H,194,195)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79+,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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 8.40 | n/a | n/a | n/a | n/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 | |
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