BDBM50250022 CHEMBL525392::[Ala2]PACAP27

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)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=SLICYIBFQNVPIC-RAFVCPONSA-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 = 50250022   

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))	BDBM50250022 (CHEMBL525392 | [Ala2]PACAP27) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)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:25.25,12.16,4.4,47.48,48.51,62.63,80.82,97.99,120.123,138.141,151.154,167.170,188.192,201.206,213.217,wD:20.20,2.2,36.36,54.55,68.69,86.88,109.112,129.132,146.150,158.161,176.179,196.201,206.210,(4.02,-45.96,;4.02,-47.5,;5.35,-48.27,;6.69,-47.5,;5.35,-49.81,;4.02,-50.58,;2.69,-49.81,;2.69,-48.27,;1.35,-50.58,;.02,-49.81,;-1.32,-50.58,;-1.32,-52.12,;-2.65,-49.81,;-2.65,-48.27,;-1.32,-47.5,;.02,-48.27,;-1.32,-45.96,;-3.98,-50.58,;-5.32,-49.81,;-5.32,-48.27,;-6.65,-50.58,;-6.65,-52.12,;-7.98,-49.81,;-9.32,-50.58,;-9.32,-52.12,;-10.65,-49.81,;-11.99,-50.58,;-10.65,-48.27,;-9.32,-47.5,;-7.91,-48.13,;-6.87,-46.98,;-7.64,-45.64,;-9.16,-45.96,;6.69,-50.58,;6.69,-52.12,;8.02,-49.81,;9.35,-50.58,;9.35,-52.12,;10.69,-52.89,;12.03,-52.11,;13.36,-52.89,;13.36,-54.43,;12.03,-55.2,;10.69,-54.43,;10.69,-49.81,;10.69,-48.27,;12.02,-50.58,;13.36,-49.81,;13.36,-48.27,;12.02,-47.5,;14.69,-47.5,;14.69,-50.58,;14.69,-52.12,;16.02,-49.81,;17.36,-50.58,;17.36,-52.12,;18.69,-52.89,;20.02,-52.12,;18.69,-54.43,;18.69,-49.81,;18.69,-48.27,;20.02,-50.58,;21.36,-49.81,;21.36,-48.27,;22.69,-47.5,;22.69,-50.58,;22.69,-52.12,;24.02,-49.81,;25.36,-50.58,;25.36,-52.12,;26.69,-52.89,;28.03,-52.11,;29.37,-52.89,;29.37,-54.43,;30.7,-55.2,;28.03,-55.2,;26.69,-54.43,;26.69,-49.81,;26.69,-48.27,;28.03,-50.58,;29.36,-49.81,;29.36,-48.27,;30.69,-47.5,;30.69,-50.58,;30.69,-52.12,;32.03,-49.81,;33.36,-50.58,;33.36,-52.12,;34.69,-52.89,;34.69,-54.43,;36.03,-55.2,;36.03,-56.74,;34.69,-57.51,;37.36,-57.51,;34.69,-49.81,;34.69,-48.27,;36.03,-50.58,;37.36,-49.81,;37.36,-48.27,;38.7,-47.5,;40.03,-48.27,;41.37,-47.5,;41.37,-45.95,;42.71,-45.18,;40.03,-45.18,;38.7,-45.95,;38.7,-50.58,;38.7,-52.12,;40.03,-49.81,;41.36,-50.58,;41.36,-52.12,;42.7,-52.89,;42.7,-54.43,;44.03,-55.2,;44.03,-56.74,;42.7,-57.51,;45.36,-57.51,;42.7,-49.81,;42.7,-48.27,;44.03,-50.58,;45.36,-49.81,;45.36,-48.27,;46.7,-47.5,;46.7,-45.96,;48.03,-45.19,;48.03,-43.65,;46.7,-50.58,;46.7,-52.12,;48.03,-49.81,;49.37,-50.58,;49.37,-52.12,;50.7,-52.89,;50.7,-54.43,;49.37,-55.2,;52.03,-55.2,;50.7,-49.81,;50.7,-48.27,;52.03,-50.58,;53.37,-49.81,;53.37,-48.27,;54.7,-47.5,;54.7,-45.96,;56.03,-45.19,;54.7,-50.58,;54.7,-52.12,;56.03,-49.81,;57.37,-50.58,;57.37,-52.12,;58.7,-49.81,;58.7,-48.27,;60.04,-50.58,;61.37,-49.81,;61.37,-48.27,;62.7,-47.5,;60.04,-47.5,;62.7,-50.58,;62.7,-52.12,;64.04,-49.81,;65.37,-50.58,;65.37,-52.12,;66.7,-52.89,;66.7,-54.43,;68.04,-55.2,;68.04,-56.74,;66.7,-49.81,;66.7,-48.27,;68.04,-50.58,;69.37,-49.81,;69.37,-48.27,;70.71,-47.5,;70.71,-45.96,;72.04,-45.19,;72.04,-43.65,;70.71,-50.58,;70.71,-52.12,;72.04,-49.81,;73.37,-50.58,;73.37,-52.12,;74.71,-52.89,;76.04,-52.11,;77.38,-52.89,;77.38,-54.43,;78.72,-55.2,;76.04,-55.2,;74.71,-54.43,;74.71,-49.81,;74.71,-48.27,;76.04,-50.58,;77.37,-49.81,;77.37,-48.27,;78.71,-47.5,;78.71,-45.96,;80.04,-48.27,;78.71,-50.58,;78.71,-52.12,;80.04,-49.81,;81.37,-50.58,;81.37,-52.12,;82.71,-49.81,;82.71,-48.27,;84.04,-50.58,;85.38,-49.81,;85.38,-48.27,;86.71,-50.58,;86.71,-52.12,;88.04,-49.81,;89.38,-50.58,;89.38,-52.12,;90.71,-52.89,;88.04,-52.89,;90.71,-49.81,;90.71,-48.27,;92.04,-50.58,;93.38,-49.81,;93.38,-48.27,;94.71,-47.5,;94.71,-45.96,;96.05,-48.27,;94.71,-50.58,;96.05,-49.81,;94.71,-52.12,)| Show InChI InChI=1S/C142H224N40O38S/c1-17-75(10)113(179-108(190)67-156-121(201)103(64-109(191)192)170-117(197)77(12)159-120(200)89(146)63-85-66-153-70-157-85)139(219)175-102(59-81-29-19-18-20-30-81)134(214)182-114(80(15)185)140(220)176-104(65-110(193)194)133(213)178-106(69-184)136(216)174-101(62-84-40-46-88(188)47-41-84)132(212)177-105(68-183)135(215)165-94(35-28-55-155-142(151)152)127(207)172-99(60-82-36-42-86(186)43-37-82)130(210)164-93(34-27-54-154-141(149)150)125(205)162-90(31-21-24-51-143)123(203)166-95(48-49-107(147)189)128(208)167-96(50-56-221-16)122(202)160-79(14)119(199)180-111(73(6)7)137(217)168-92(33-23-26-53-145)124(204)163-91(32-22-25-52-144)126(206)173-100(61-83-38-44-87(187)45-39-83)131(211)171-98(58-72(4)5)129(209)161-76(11)116(196)158-78(13)118(198)181-112(74(8)9)138(218)169-97(115(148)195)57-71(2)3/h18-20,29-30,36-47,66,70-80,89-106,111-114,183-188H,17,21-28,31-35,48-65,67-69,143-146H2,1-16H3,(H2,147,189)(H2,148,195)(H,153,157)(H,156,201)(H,158,196)(H,159,200)(H,160,202)(H,161,209)(H,162,205)(H,163,204)(H,164,210)(H,165,215)(H,166,203)(H,167,208)(H,168,217)(H,169,218)(H,170,197)(H,171,211)(H,172,207)(H,173,206)(H,174,216)(H,175,219)(H,176,220)(H,177,212)(H,178,213)(H,179,190)(H,180,199)(H,181,198)(H,182,214)(H,191,192)(H,193,194)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79-,80+,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 PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	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))	BDBM50250022 (CHEMBL525392 | [Ala2]PACAP27) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)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:25.25,12.16,4.4,47.48,48.51,62.63,80.82,97.99,120.123,138.141,151.154,167.170,188.192,201.206,213.217,wD:20.20,2.2,36.36,54.55,68.69,86.88,109.112,129.132,146.150,158.161,176.179,196.201,206.210,(4.02,-45.96,;4.02,-47.5,;5.35,-48.27,;6.69,-47.5,;5.35,-49.81,;4.02,-50.58,;2.69,-49.81,;2.69,-48.27,;1.35,-50.58,;.02,-49.81,;-1.32,-50.58,;-1.32,-52.12,;-2.65,-49.81,;-2.65,-48.27,;-1.32,-47.5,;.02,-48.27,;-1.32,-45.96,;-3.98,-50.58,;-5.32,-49.81,;-5.32,-48.27,;-6.65,-50.58,;-6.65,-52.12,;-7.98,-49.81,;-9.32,-50.58,;-9.32,-52.12,;-10.65,-49.81,;-11.99,-50.58,;-10.65,-48.27,;-9.32,-47.5,;-7.91,-48.13,;-6.87,-46.98,;-7.64,-45.64,;-9.16,-45.96,;6.69,-50.58,;6.69,-52.12,;8.02,-49.81,;9.35,-50.58,;9.35,-52.12,;10.69,-52.89,;12.03,-52.11,;13.36,-52.89,;13.36,-54.43,;12.03,-55.2,;10.69,-54.43,;10.69,-49.81,;10.69,-48.27,;12.02,-50.58,;13.36,-49.81,;13.36,-48.27,;12.02,-47.5,;14.69,-47.5,;14.69,-50.58,;14.69,-52.12,;16.02,-49.81,;17.36,-50.58,;17.36,-52.12,;18.69,-52.89,;20.02,-52.12,;18.69,-54.43,;18.69,-49.81,;18.69,-48.27,;20.02,-50.58,;21.36,-49.81,;21.36,-48.27,;22.69,-47.5,;22.69,-50.58,;22.69,-52.12,;24.02,-49.81,;25.36,-50.58,;25.36,-52.12,;26.69,-52.89,;28.03,-52.11,;29.37,-52.89,;29.37,-54.43,;30.7,-55.2,;28.03,-55.2,;26.69,-54.43,;26.69,-49.81,;26.69,-48.27,;28.03,-50.58,;29.36,-49.81,;29.36,-48.27,;30.69,-47.5,;30.69,-50.58,;30.69,-52.12,;32.03,-49.81,;33.36,-50.58,;33.36,-52.12,;34.69,-52.89,;34.69,-54.43,;36.03,-55.2,;36.03,-56.74,;34.69,-57.51,;37.36,-57.51,;34.69,-49.81,;34.69,-48.27,;36.03,-50.58,;37.36,-49.81,;37.36,-48.27,;38.7,-47.5,;40.03,-48.27,;41.37,-47.5,;41.37,-45.95,;42.71,-45.18,;40.03,-45.18,;38.7,-45.95,;38.7,-50.58,;38.7,-52.12,;40.03,-49.81,;41.36,-50.58,;41.36,-52.12,;42.7,-52.89,;42.7,-54.43,;44.03,-55.2,;44.03,-56.74,;42.7,-57.51,;45.36,-57.51,;42.7,-49.81,;42.7,-48.27,;44.03,-50.58,;45.36,-49.81,;45.36,-48.27,;46.7,-47.5,;46.7,-45.96,;48.03,-45.19,;48.03,-43.65,;46.7,-50.58,;46.7,-52.12,;48.03,-49.81,;49.37,-50.58,;49.37,-52.12,;50.7,-52.89,;50.7,-54.43,;49.37,-55.2,;52.03,-55.2,;50.7,-49.81,;50.7,-48.27,;52.03,-50.58,;53.37,-49.81,;53.37,-48.27,;54.7,-47.5,;54.7,-45.96,;56.03,-45.19,;54.7,-50.58,;54.7,-52.12,;56.03,-49.81,;57.37,-50.58,;57.37,-52.12,;58.7,-49.81,;58.7,-48.27,;60.04,-50.58,;61.37,-49.81,;61.37,-48.27,;62.7,-47.5,;60.04,-47.5,;62.7,-50.58,;62.7,-52.12,;64.04,-49.81,;65.37,-50.58,;65.37,-52.12,;66.7,-52.89,;66.7,-54.43,;68.04,-55.2,;68.04,-56.74,;66.7,-49.81,;66.7,-48.27,;68.04,-50.58,;69.37,-49.81,;69.37,-48.27,;70.71,-47.5,;70.71,-45.96,;72.04,-45.19,;72.04,-43.65,;70.71,-50.58,;70.71,-52.12,;72.04,-49.81,;73.37,-50.58,;73.37,-52.12,;74.71,-52.89,;76.04,-52.11,;77.38,-52.89,;77.38,-54.43,;78.72,-55.2,;76.04,-55.2,;74.71,-54.43,;74.71,-49.81,;74.71,-48.27,;76.04,-50.58,;77.37,-49.81,;77.37,-48.27,;78.71,-47.5,;78.71,-45.96,;80.04,-48.27,;78.71,-50.58,;78.71,-52.12,;80.04,-49.81,;81.37,-50.58,;81.37,-52.12,;82.71,-49.81,;82.71,-48.27,;84.04,-50.58,;85.38,-49.81,;85.38,-48.27,;86.71,-50.58,;86.71,-52.12,;88.04,-49.81,;89.38,-50.58,;89.38,-52.12,;90.71,-52.89,;88.04,-52.89,;90.71,-49.81,;90.71,-48.27,;92.04,-50.58,;93.38,-49.81,;93.38,-48.27,;94.71,-47.5,;94.71,-45.96,;96.05,-48.27,;94.71,-50.58,;96.05,-49.81,;94.71,-52.12,)| Show InChI InChI=1S/C142H224N40O38S/c1-17-75(10)113(179-108(190)67-156-121(201)103(64-109(191)192)170-117(197)77(12)159-120(200)89(146)63-85-66-153-70-157-85)139(219)175-102(59-81-29-19-18-20-30-81)134(214)182-114(80(15)185)140(220)176-104(65-110(193)194)133(213)178-106(69-184)136(216)174-101(62-84-40-46-88(188)47-41-84)132(212)177-105(68-183)135(215)165-94(35-28-55-155-142(151)152)127(207)172-99(60-82-36-42-86(186)43-37-82)130(210)164-93(34-27-54-154-141(149)150)125(205)162-90(31-21-24-51-143)123(203)166-95(48-49-107(147)189)128(208)167-96(50-56-221-16)122(202)160-79(14)119(199)180-111(73(6)7)137(217)168-92(33-23-26-53-145)124(204)163-91(32-22-25-52-144)126(206)173-100(61-83-38-44-87(187)45-39-83)131(211)171-98(58-72(4)5)129(209)161-76(11)116(196)158-78(13)118(198)181-112(74(8)9)138(218)169-97(115(148)195)57-71(2)3/h18-20,29-30,36-47,66,70-80,89-106,111-114,183-188H,17,21-28,31-35,48-65,67-69,143-146H2,1-16H3,(H2,147,189)(H2,148,195)(H,153,157)(H,156,201)(H,158,196)(H,159,200)(H,160,202)(H,161,209)(H,162,205)(H,163,204)(H,164,210)(H,165,215)(H,166,203)(H,167,208)(H,168,217)(H,169,218)(H,170,197)(H,171,211)(H,172,207)(H,173,206)(H,174,216)(H,175,219)(H,176,220)(H,177,212)(H,178,213)(H,179,190)(H,180,199)(H,181,198)(H,182,214)(H,191,192)(H,193,194)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79-,80+,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 PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.80	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