BDBM50250036 CHEMBL506133::[D-Ser2]PACAP27

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

InChI Key: InChIKey=RZGBUJXSKLDAFE-IFUALPFKSA-N

Data: 1 IC50  1 EC50

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 = 50250036   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Pituitary adenylate cyclase-activating polypeptide type I receptor (Homo sapiens (Human))	BDBM50250036 (CHEMBL506133 | [D-Ser2]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:26.26,20.22,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(2.8,-22.25,;2.8,-23.79,;4.13,-24.56,;5.46,-23.79,;4.13,-26.1,;2.8,-26.87,;1.46,-26.1,;1.46,-24.56,;.13,-26.87,;-1.21,-26.1,;-2.54,-26.87,;-2.54,-28.41,;-3.87,-26.1,;-3.87,-24.56,;-2.54,-23.79,;-1.21,-24.56,;-2.54,-22.25,;-5.21,-26.87,;-6.54,-26.1,;-6.54,-24.56,;-7.87,-26.87,;-7.87,-28.41,;-6.54,-29.18,;-9.21,-26.1,;-10.54,-26.87,;-10.54,-28.41,;-11.87,-26.1,;-13.21,-26.87,;-11.87,-24.56,;-10.54,-23.79,;-9.13,-24.42,;-8.1,-23.27,;-8.87,-21.93,;-10.38,-22.25,;5.46,-26.87,;5.46,-28.41,;6.8,-26.1,;8.13,-26.87,;8.13,-28.41,;9.46,-29.18,;10.8,-28.41,;12.14,-29.18,;12.14,-30.72,;10.8,-31.5,;9.46,-30.72,;9.46,-26.1,;9.46,-24.56,;10.8,-26.87,;12.13,-26.1,;12.13,-24.56,;10.8,-23.79,;13.46,-23.79,;13.46,-26.87,;13.46,-28.41,;14.8,-26.1,;16.13,-26.87,;16.13,-28.41,;17.47,-29.18,;18.8,-28.41,;17.47,-30.72,;17.47,-26.1,;17.47,-24.56,;18.8,-26.87,;20.13,-26.1,;20.13,-24.56,;21.47,-23.79,;21.47,-26.87,;21.47,-28.41,;22.8,-26.1,;24.13,-26.87,;24.13,-28.41,;25.47,-29.18,;26.81,-28.41,;28.14,-29.18,;28.14,-30.72,;29.48,-31.49,;26.81,-31.5,;25.47,-30.72,;25.47,-26.1,;25.47,-24.56,;26.8,-26.87,;28.14,-26.1,;28.14,-24.56,;29.47,-23.79,;29.47,-26.87,;29.47,-28.41,;30.8,-26.1,;32.14,-26.87,;32.14,-28.41,;33.47,-29.18,;33.47,-30.72,;34.8,-31.49,;34.8,-33.03,;33.47,-33.8,;36.14,-33.8,;33.47,-26.1,;33.47,-24.56,;34.8,-26.87,;36.14,-26.1,;36.14,-24.56,;37.47,-23.79,;38.81,-24.56,;40.15,-23.79,;40.15,-22.24,;41.48,-21.47,;38.81,-21.47,;37.47,-22.24,;37.47,-26.87,;37.47,-28.41,;38.8,-26.1,;40.14,-26.87,;40.14,-28.41,;41.47,-29.18,;41.47,-30.72,;42.81,-31.49,;42.81,-33.03,;41.47,-33.8,;44.14,-33.8,;41.47,-26.1,;41.47,-24.56,;42.81,-26.87,;44.14,-26.1,;44.14,-24.56,;45.47,-23.79,;45.47,-22.25,;46.81,-21.48,;46.81,-19.94,;45.47,-26.87,;45.47,-28.41,;46.81,-26.1,;48.14,-26.87,;48.14,-28.41,;49.47,-29.18,;49.47,-30.72,;48.14,-31.49,;50.81,-31.49,;49.47,-26.1,;49.47,-24.56,;50.81,-26.87,;52.14,-26.1,;52.14,-24.56,;53.47,-23.79,;53.47,-22.25,;54.81,-21.48,;53.47,-26.87,;53.47,-28.41,;54.81,-26.1,;56.14,-26.87,;56.14,-28.41,;57.48,-26.1,;57.48,-24.56,;58.81,-26.87,;60.14,-26.1,;60.14,-24.56,;61.48,-23.79,;58.81,-23.79,;61.48,-26.87,;61.48,-28.41,;62.81,-26.1,;64.14,-26.87,;64.14,-28.41,;65.48,-29.18,;65.48,-30.72,;66.81,-31.49,;66.81,-33.03,;65.48,-26.1,;65.48,-24.56,;66.81,-26.87,;68.14,-26.1,;68.14,-24.56,;69.48,-23.79,;69.48,-22.25,;70.81,-21.48,;70.81,-19.94,;69.48,-26.87,;69.48,-28.41,;70.81,-26.1,;72.15,-26.87,;72.15,-28.41,;73.48,-29.18,;74.82,-28.41,;76.16,-29.18,;76.16,-30.72,;77.49,-31.49,;74.82,-31.5,;73.48,-30.72,;73.48,-26.1,;73.48,-24.56,;74.81,-26.87,;76.15,-26.1,;76.15,-24.56,;77.48,-23.79,;77.48,-22.25,;78.81,-24.56,;77.48,-26.87,;77.48,-28.41,;78.81,-26.1,;80.15,-26.87,;80.15,-28.41,;81.48,-26.1,;81.48,-24.56,;82.81,-26.87,;84.15,-26.1,;84.15,-24.56,;85.48,-26.87,;85.48,-28.41,;86.82,-26.1,;88.15,-26.87,;88.15,-28.41,;89.48,-29.18,;86.82,-29.18,;89.48,-26.1,;89.48,-24.56,;90.82,-26.87,;92.15,-26.1,;92.15,-24.56,;93.48,-23.79,;93.48,-22.25,;94.82,-24.56,;93.48,-26.87,;94.82,-26.1,;93.48,-28.41,)| 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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.30	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))	BDBM50250036 (CHEMBL506133 | [D-Ser2]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:26.26,20.22,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(2.8,-22.25,;2.8,-23.79,;4.13,-24.56,;5.46,-23.79,;4.13,-26.1,;2.8,-26.87,;1.46,-26.1,;1.46,-24.56,;.13,-26.87,;-1.21,-26.1,;-2.54,-26.87,;-2.54,-28.41,;-3.87,-26.1,;-3.87,-24.56,;-2.54,-23.79,;-1.21,-24.56,;-2.54,-22.25,;-5.21,-26.87,;-6.54,-26.1,;-6.54,-24.56,;-7.87,-26.87,;-7.87,-28.41,;-6.54,-29.18,;-9.21,-26.1,;-10.54,-26.87,;-10.54,-28.41,;-11.87,-26.1,;-13.21,-26.87,;-11.87,-24.56,;-10.54,-23.79,;-9.13,-24.42,;-8.1,-23.27,;-8.87,-21.93,;-10.38,-22.25,;5.46,-26.87,;5.46,-28.41,;6.8,-26.1,;8.13,-26.87,;8.13,-28.41,;9.46,-29.18,;10.8,-28.41,;12.14,-29.18,;12.14,-30.72,;10.8,-31.5,;9.46,-30.72,;9.46,-26.1,;9.46,-24.56,;10.8,-26.87,;12.13,-26.1,;12.13,-24.56,;10.8,-23.79,;13.46,-23.79,;13.46,-26.87,;13.46,-28.41,;14.8,-26.1,;16.13,-26.87,;16.13,-28.41,;17.47,-29.18,;18.8,-28.41,;17.47,-30.72,;17.47,-26.1,;17.47,-24.56,;18.8,-26.87,;20.13,-26.1,;20.13,-24.56,;21.47,-23.79,;21.47,-26.87,;21.47,-28.41,;22.8,-26.1,;24.13,-26.87,;24.13,-28.41,;25.47,-29.18,;26.81,-28.41,;28.14,-29.18,;28.14,-30.72,;29.48,-31.49,;26.81,-31.5,;25.47,-30.72,;25.47,-26.1,;25.47,-24.56,;26.8,-26.87,;28.14,-26.1,;28.14,-24.56,;29.47,-23.79,;29.47,-26.87,;29.47,-28.41,;30.8,-26.1,;32.14,-26.87,;32.14,-28.41,;33.47,-29.18,;33.47,-30.72,;34.8,-31.49,;34.8,-33.03,;33.47,-33.8,;36.14,-33.8,;33.47,-26.1,;33.47,-24.56,;34.8,-26.87,;36.14,-26.1,;36.14,-24.56,;37.47,-23.79,;38.81,-24.56,;40.15,-23.79,;40.15,-22.24,;41.48,-21.47,;38.81,-21.47,;37.47,-22.24,;37.47,-26.87,;37.47,-28.41,;38.8,-26.1,;40.14,-26.87,;40.14,-28.41,;41.47,-29.18,;41.47,-30.72,;42.81,-31.49,;42.81,-33.03,;41.47,-33.8,;44.14,-33.8,;41.47,-26.1,;41.47,-24.56,;42.81,-26.87,;44.14,-26.1,;44.14,-24.56,;45.47,-23.79,;45.47,-22.25,;46.81,-21.48,;46.81,-19.94,;45.47,-26.87,;45.47,-28.41,;46.81,-26.1,;48.14,-26.87,;48.14,-28.41,;49.47,-29.18,;49.47,-30.72,;48.14,-31.49,;50.81,-31.49,;49.47,-26.1,;49.47,-24.56,;50.81,-26.87,;52.14,-26.1,;52.14,-24.56,;53.47,-23.79,;53.47,-22.25,;54.81,-21.48,;53.47,-26.87,;53.47,-28.41,;54.81,-26.1,;56.14,-26.87,;56.14,-28.41,;57.48,-26.1,;57.48,-24.56,;58.81,-26.87,;60.14,-26.1,;60.14,-24.56,;61.48,-23.79,;58.81,-23.79,;61.48,-26.87,;61.48,-28.41,;62.81,-26.1,;64.14,-26.87,;64.14,-28.41,;65.48,-29.18,;65.48,-30.72,;66.81,-31.49,;66.81,-33.03,;65.48,-26.1,;65.48,-24.56,;66.81,-26.87,;68.14,-26.1,;68.14,-24.56,;69.48,-23.79,;69.48,-22.25,;70.81,-21.48,;70.81,-19.94,;69.48,-26.87,;69.48,-28.41,;70.81,-26.1,;72.15,-26.87,;72.15,-28.41,;73.48,-29.18,;74.82,-28.41,;76.16,-29.18,;76.16,-30.72,;77.49,-31.49,;74.82,-31.5,;73.48,-30.72,;73.48,-26.1,;73.48,-24.56,;74.81,-26.87,;76.15,-26.1,;76.15,-24.56,;77.48,-23.79,;77.48,-22.25,;78.81,-24.56,;77.48,-26.87,;77.48,-28.41,;78.81,-26.1,;80.15,-26.87,;80.15,-28.41,;81.48,-26.1,;81.48,-24.56,;82.81,-26.87,;84.15,-26.1,;84.15,-24.56,;85.48,-26.87,;85.48,-28.41,;86.82,-26.1,;88.15,-26.87,;88.15,-28.41,;89.48,-29.18,;86.82,-29.18,;89.48,-26.1,;89.48,-24.56,;90.82,-26.87,;92.15,-26.1,;92.15,-24.56,;93.48,-23.79,;93.48,-22.25,;94.82,-24.56,;93.48,-26.87,;94.82,-26.1,;93.48,-28.41,)| 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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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