Found 2 hits Enz. Inhib. hit(s) with Target = 'Pituitary adenylate cyclase-activating polypeptide type I receptor' and Ligand = 'BDBM50250038' 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)) | BDBM50250038
(CHEMBL509368 | [D-Asp3]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:26.26,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:20.22,12.16,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(4.77,2.47,;4.77,.93,;6.1,.16,;7.44,.93,;6.1,-1.38,;4.77,-2.15,;3.44,-1.38,;3.44,.16,;2.1,-2.15,;.77,-1.38,;-.56,-2.15,;-.56,-3.69,;-1.9,-1.38,;-1.9,.16,;-.56,.93,;.77,.16,;-.56,2.47,;-3.23,-2.15,;-4.57,-1.38,;-4.57,.16,;-5.9,-2.15,;-5.9,-3.69,;-4.57,-4.46,;-7.23,-1.38,;-8.57,-2.15,;-8.57,-3.69,;-9.9,-1.38,;-11.23,-2.15,;-9.9,.16,;-8.57,.93,;-7.15,.3,;-6.12,1.45,;-6.89,2.78,;-8.41,2.46,;7.44,-2.15,;7.44,-3.69,;8.77,-1.38,;10.11,-2.15,;10.11,-3.69,;11.44,-4.46,;12.78,-3.69,;14.12,-4.46,;14.12,-6.01,;12.78,-6.78,;11.44,-6.01,;11.44,-1.38,;11.44,.16,;12.77,-2.15,;14.11,-1.38,;14.11,.16,;12.77,.93,;15.44,.93,;15.44,-2.15,;15.44,-3.69,;16.77,-1.38,;18.11,-2.15,;18.11,-3.69,;19.44,-4.46,;20.77,-3.69,;19.44,-6,;19.44,-1.38,;19.44,.16,;20.77,-2.15,;22.11,-1.38,;22.11,.16,;23.44,.93,;23.44,-2.15,;23.44,-3.69,;24.78,-1.38,;26.11,-2.15,;26.11,-3.69,;27.44,-4.46,;28.78,-3.69,;30.12,-4.46,;30.12,-6.01,;31.45,-6.78,;28.78,-6.78,;27.44,-6.01,;27.44,-1.38,;27.44,.16,;28.78,-2.15,;30.11,-1.38,;30.11,.16,;31.44,.93,;31.44,-2.15,;31.44,-3.69,;32.78,-1.38,;34.11,-2.15,;34.11,-3.69,;35.45,-4.46,;35.45,-6,;36.78,-6.77,;36.78,-8.31,;35.45,-9.08,;38.11,-9.08,;35.45,-1.38,;35.45,.16,;36.78,-2.15,;38.11,-1.38,;38.11,.16,;39.45,.93,;40.79,.15,;42.12,.93,;42.12,2.47,;43.46,3.24,;40.79,3.24,;39.45,2.47,;39.45,-2.15,;39.45,-3.69,;40.78,-1.38,;42.11,-2.15,;42.11,-3.69,;43.45,-4.46,;43.45,-6,;44.78,-6.77,;44.78,-8.31,;43.45,-9.08,;46.12,-9.08,;43.45,-1.38,;43.45,.16,;44.78,-2.15,;46.12,-1.38,;46.12,.16,;47.45,.93,;47.45,2.47,;48.78,3.24,;48.78,4.78,;47.45,-2.15,;47.45,-3.69,;48.78,-1.38,;50.12,-2.15,;50.12,-3.69,;51.45,-4.46,;51.45,-6,;50.12,-6.77,;52.78,-6.77,;51.45,-1.38,;51.45,.16,;52.78,-2.15,;54.12,-1.38,;54.12,.16,;55.45,.93,;55.45,2.47,;56.79,3.24,;55.45,-2.15,;55.45,-3.69,;56.79,-1.38,;58.12,-2.15,;58.12,-3.69,;59.45,-1.38,;59.45,.16,;60.79,-2.15,;62.12,-1.38,;62.12,.16,;63.45,.93,;60.79,.93,;63.45,-2.15,;63.45,-3.69,;64.79,-1.38,;66.12,-2.15,;66.12,-3.69,;67.45,-4.46,;67.45,-6,;68.79,-6.77,;68.79,-8.31,;67.45,-1.38,;67.45,.16,;68.79,-2.15,;70.12,-1.38,;70.12,.16,;71.46,.93,;71.46,2.47,;72.79,3.24,;72.79,4.78,;71.46,-2.15,;71.46,-3.69,;72.79,-1.38,;74.12,-2.15,;74.12,-3.69,;75.46,-4.46,;76.8,-3.69,;78.13,-4.46,;78.13,-6.01,;79.47,-6.78,;76.8,-6.78,;75.46,-6.01,;75.46,-1.38,;75.46,.16,;76.79,-2.15,;78.12,-1.38,;78.12,.16,;79.46,.93,;79.46,2.47,;80.79,.16,;79.46,-2.15,;79.46,-3.69,;80.79,-1.38,;82.13,-2.15,;82.13,-3.69,;83.46,-1.38,;83.46,.16,;84.79,-2.15,;86.13,-1.38,;86.13,.16,;87.46,-2.15,;87.46,-3.69,;88.79,-1.38,;90.13,-2.15,;90.13,-3.69,;91.46,-4.46,;88.79,-4.46,;91.46,-1.38,;91.46,.16,;92.8,-2.15,;94.13,-1.38,;94.13,.16,;95.46,.93,;95.46,2.47,;96.8,.16,;95.46,-2.15,;96.8,-1.38,;95.46,-3.69,)| Show InChI InChI=1S/C142H224N40O39S/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/h17-19,28-29,35-46,65,70-79,88-106,111-114,183-189H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(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 | 9.90 | 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)) | BDBM50250038
(CHEMBL509368 | [D-Asp3]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:26.26,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:20.22,12.16,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(4.77,2.47,;4.77,.93,;6.1,.16,;7.44,.93,;6.1,-1.38,;4.77,-2.15,;3.44,-1.38,;3.44,.16,;2.1,-2.15,;.77,-1.38,;-.56,-2.15,;-.56,-3.69,;-1.9,-1.38,;-1.9,.16,;-.56,.93,;.77,.16,;-.56,2.47,;-3.23,-2.15,;-4.57,-1.38,;-4.57,.16,;-5.9,-2.15,;-5.9,-3.69,;-4.57,-4.46,;-7.23,-1.38,;-8.57,-2.15,;-8.57,-3.69,;-9.9,-1.38,;-11.23,-2.15,;-9.9,.16,;-8.57,.93,;-7.15,.3,;-6.12,1.45,;-6.89,2.78,;-8.41,2.46,;7.44,-2.15,;7.44,-3.69,;8.77,-1.38,;10.11,-2.15,;10.11,-3.69,;11.44,-4.46,;12.78,-3.69,;14.12,-4.46,;14.12,-6.01,;12.78,-6.78,;11.44,-6.01,;11.44,-1.38,;11.44,.16,;12.77,-2.15,;14.11,-1.38,;14.11,.16,;12.77,.93,;15.44,.93,;15.44,-2.15,;15.44,-3.69,;16.77,-1.38,;18.11,-2.15,;18.11,-3.69,;19.44,-4.46,;20.77,-3.69,;19.44,-6,;19.44,-1.38,;19.44,.16,;20.77,-2.15,;22.11,-1.38,;22.11,.16,;23.44,.93,;23.44,-2.15,;23.44,-3.69,;24.78,-1.38,;26.11,-2.15,;26.11,-3.69,;27.44,-4.46,;28.78,-3.69,;30.12,-4.46,;30.12,-6.01,;31.45,-6.78,;28.78,-6.78,;27.44,-6.01,;27.44,-1.38,;27.44,.16,;28.78,-2.15,;30.11,-1.38,;30.11,.16,;31.44,.93,;31.44,-2.15,;31.44,-3.69,;32.78,-1.38,;34.11,-2.15,;34.11,-3.69,;35.45,-4.46,;35.45,-6,;36.78,-6.77,;36.78,-8.31,;35.45,-9.08,;38.11,-9.08,;35.45,-1.38,;35.45,.16,;36.78,-2.15,;38.11,-1.38,;38.11,.16,;39.45,.93,;40.79,.15,;42.12,.93,;42.12,2.47,;43.46,3.24,;40.79,3.24,;39.45,2.47,;39.45,-2.15,;39.45,-3.69,;40.78,-1.38,;42.11,-2.15,;42.11,-3.69,;43.45,-4.46,;43.45,-6,;44.78,-6.77,;44.78,-8.31,;43.45,-9.08,;46.12,-9.08,;43.45,-1.38,;43.45,.16,;44.78,-2.15,;46.12,-1.38,;46.12,.16,;47.45,.93,;47.45,2.47,;48.78,3.24,;48.78,4.78,;47.45,-2.15,;47.45,-3.69,;48.78,-1.38,;50.12,-2.15,;50.12,-3.69,;51.45,-4.46,;51.45,-6,;50.12,-6.77,;52.78,-6.77,;51.45,-1.38,;51.45,.16,;52.78,-2.15,;54.12,-1.38,;54.12,.16,;55.45,.93,;55.45,2.47,;56.79,3.24,;55.45,-2.15,;55.45,-3.69,;56.79,-1.38,;58.12,-2.15,;58.12,-3.69,;59.45,-1.38,;59.45,.16,;60.79,-2.15,;62.12,-1.38,;62.12,.16,;63.45,.93,;60.79,.93,;63.45,-2.15,;63.45,-3.69,;64.79,-1.38,;66.12,-2.15,;66.12,-3.69,;67.45,-4.46,;67.45,-6,;68.79,-6.77,;68.79,-8.31,;67.45,-1.38,;67.45,.16,;68.79,-2.15,;70.12,-1.38,;70.12,.16,;71.46,.93,;71.46,2.47,;72.79,3.24,;72.79,4.78,;71.46,-2.15,;71.46,-3.69,;72.79,-1.38,;74.12,-2.15,;74.12,-3.69,;75.46,-4.46,;76.8,-3.69,;78.13,-4.46,;78.13,-6.01,;79.47,-6.78,;76.8,-6.78,;75.46,-6.01,;75.46,-1.38,;75.46,.16,;76.79,-2.15,;78.12,-1.38,;78.12,.16,;79.46,.93,;79.46,2.47,;80.79,.16,;79.46,-2.15,;79.46,-3.69,;80.79,-1.38,;82.13,-2.15,;82.13,-3.69,;83.46,-1.38,;83.46,.16,;84.79,-2.15,;86.13,-1.38,;86.13,.16,;87.46,-2.15,;87.46,-3.69,;88.79,-1.38,;90.13,-2.15,;90.13,-3.69,;91.46,-4.46,;88.79,-4.46,;91.46,-1.38,;91.46,.16,;92.8,-2.15,;94.13,-1.38,;94.13,.16,;95.46,.93,;95.46,2.47,;96.8,.16,;95.46,-2.15,;96.8,-1.38,;95.46,-3.69,)| Show InChI InChI=1S/C142H224N40O39S/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/h17-19,28-29,35-46,65,70-79,88-106,111-114,183-189H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(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 | 18.6 | 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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