BDBM50250084 CHEMBL500227::[Aib2]PACAP27

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)C(C)(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=KAFUKYVYCJDKQM-DCDKHXQRSA-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 = 50250084   

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))	BDBM50250084 (CHEMBL500227 | [Aib2]PACAP27) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)C(C)(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: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:2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(3.44,1.23,;3.44,-.31,;4.78,-1.08,;6.11,-.31,;4.78,-2.62,;3.44,-3.39,;2.11,-2.62,;2.11,-1.08,;.78,-3.39,;-.56,-2.62,;-1.89,-3.39,;-1.89,-4.93,;-3.23,-2.62,;-3.23,-1.08,;-1.89,-.31,;-.56,-1.08,;-1.89,1.23,;-4.56,-3.39,;-5.89,-2.62,;-5.89,-1.09,;-7.22,-3.39,;-8.55,-4.15,;-6.45,-4.72,;-7.99,-2.06,;-9.52,-2.06,;-10.29,-3.39,;-10.29,-.73,;-11.83,-.73,;-9.52,.6,;-10.29,1.93,;-9.67,3.33,;-10.81,4.36,;-12.14,3.59,;-11.82,2.09,;6.11,-3.39,;6.11,-4.93,;7.44,-2.62,;8.78,-3.39,;8.78,-4.93,;10.11,-5.7,;11.45,-4.93,;12.79,-5.7,;12.79,-7.25,;11.45,-8.02,;10.11,-7.25,;10.11,-2.62,;10.11,-1.08,;11.44,-3.39,;12.78,-2.62,;12.78,-1.08,;11.44,-.31,;14.11,-.31,;14.11,-3.39,;14.11,-4.93,;15.45,-2.62,;16.78,-3.39,;16.78,-4.93,;18.11,-5.7,;19.45,-4.93,;18.11,-7.24,;18.11,-2.62,;18.11,-1.08,;19.45,-3.39,;20.78,-2.62,;20.78,-1.08,;22.11,-.31,;22.11,-3.39,;22.11,-4.93,;23.45,-2.62,;24.78,-3.39,;24.78,-4.93,;26.12,-5.7,;27.45,-4.93,;28.79,-5.7,;28.79,-7.25,;30.13,-8.02,;27.45,-8.02,;26.12,-7.25,;26.12,-2.62,;26.12,-1.08,;27.45,-3.39,;28.78,-2.62,;28.78,-1.08,;30.12,-.31,;30.12,-3.39,;30.12,-4.93,;31.45,-2.62,;32.78,-3.39,;32.78,-4.93,;34.12,-5.7,;34.12,-7.24,;35.45,-8.01,;35.45,-9.55,;34.12,-10.32,;36.78,-10.32,;34.12,-2.62,;34.12,-1.08,;35.45,-3.39,;36.78,-2.62,;36.78,-1.08,;38.12,-.31,;39.46,-1.08,;40.79,-.31,;40.79,1.24,;42.13,2.01,;39.46,2.01,;38.12,1.24,;38.12,-3.39,;38.12,-4.93,;39.45,-2.62,;40.79,-3.39,;40.79,-4.93,;42.12,-5.7,;42.12,-7.24,;43.45,-8.01,;43.45,-9.55,;42.12,-10.32,;44.79,-10.32,;42.12,-2.62,;42.12,-1.08,;43.45,-3.39,;44.79,-2.62,;44.79,-1.08,;46.12,-.31,;46.12,1.23,;47.45,2,;47.45,3.54,;46.12,-3.39,;46.12,-4.93,;47.45,-2.62,;48.79,-3.39,;48.79,-4.93,;50.12,-5.7,;50.12,-7.24,;48.79,-8.01,;51.46,-8.01,;50.12,-2.62,;50.12,-1.08,;51.46,-3.39,;52.79,-2.62,;52.79,-1.08,;54.12,-.31,;54.12,1.23,;55.46,2,;54.12,-3.39,;54.12,-4.93,;55.46,-2.62,;56.79,-3.39,;56.79,-4.93,;58.12,-2.62,;58.12,-1.08,;59.46,-3.39,;60.79,-2.62,;60.79,-1.08,;62.12,-.31,;59.46,-.31,;62.12,-3.39,;62.12,-4.93,;63.46,-2.62,;64.79,-3.39,;64.79,-4.93,;66.13,-5.7,;66.13,-7.24,;67.46,-8.01,;67.46,-9.55,;66.13,-2.62,;66.13,-1.08,;67.46,-3.39,;68.79,-2.62,;68.79,-1.08,;70.13,-.31,;70.13,1.23,;71.46,2,;71.46,3.54,;70.13,-3.39,;70.13,-4.93,;71.46,-2.62,;72.79,-3.39,;72.79,-4.93,;74.13,-5.7,;75.47,-4.93,;76.8,-5.7,;76.8,-7.25,;78.14,-8.02,;75.47,-8.02,;74.13,-7.25,;74.13,-2.62,;74.13,-1.08,;75.46,-3.39,;76.79,-2.62,;76.79,-1.08,;78.13,-.31,;78.13,1.23,;79.46,-1.08,;78.13,-3.39,;78.13,-4.93,;79.46,-2.62,;80.8,-3.39,;80.8,-4.93,;82.13,-2.62,;82.13,-1.08,;83.46,-3.39,;84.8,-2.62,;84.8,-1.08,;86.13,-3.39,;86.13,-4.93,;87.46,-2.62,;88.8,-3.39,;88.8,-4.93,;90.13,-5.7,;87.46,-5.7,;90.13,-2.62,;90.13,-1.08,;91.47,-3.39,;92.8,-2.62,;92.8,-1.08,;94.13,-.31,;94.13,1.23,;95.47,-1.08,;94.13,-3.39,;95.47,-2.62,;94.13,-4.93,)| Show InChI InChI=1S/C143H226N40O38S/c1-18-76(10)113(179-108(191)68-157-120(201)103(65-109(192)193)178-140(221)143(15,16)183-119(200)89(147)64-85-67-154-71-158-85)138(219)174-102(60-81-30-20-19-21-31-81)133(214)182-114(80(14)186)139(220)175-104(66-110(194)195)132(213)177-106(70-185)135(216)173-101(63-84-41-47-88(189)48-42-84)131(212)176-105(69-184)134(215)165-94(36-29-56-156-142(152)153)126(207)171-99(61-82-37-43-86(187)44-38-82)129(210)164-93(35-28-55-155-141(150)151)124(205)162-90(32-22-25-52-144)122(203)166-95(49-50-107(148)190)127(208)167-96(51-57-222-17)121(202)160-79(13)118(199)180-111(74(6)7)136(217)168-92(34-24-27-54-146)123(204)163-91(33-23-26-53-145)125(206)172-100(62-83-39-45-87(188)46-40-83)130(211)170-98(59-73(4)5)128(209)161-77(11)116(197)159-78(12)117(198)181-112(75(8)9)137(218)169-97(115(149)196)58-72(2)3/h19-21,30-31,37-48,67,71-80,89-106,111-114,184-189H,18,22-29,32-36,49-66,68-70,144-147H2,1-17H3,(H2,148,190)(H2,149,196)(H,154,158)(H,157,201)(H,159,197)(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,170,211)(H,171,207)(H,172,206)(H,173,216)(H,174,219)(H,175,220)(H,176,212)(H,177,213)(H,178,221)(H,179,191)(H,180,199)(H,181,198)(H,182,214)(H,183,200)(H,192,193)(H,194,195)(H4,150,151,155)(H4,152,153,156)/t76-,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	9.5	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))	BDBM50250084 (CHEMBL500227 | [Aib2]PACAP27) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)C(C)(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: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:2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(3.44,1.23,;3.44,-.31,;4.78,-1.08,;6.11,-.31,;4.78,-2.62,;3.44,-3.39,;2.11,-2.62,;2.11,-1.08,;.78,-3.39,;-.56,-2.62,;-1.89,-3.39,;-1.89,-4.93,;-3.23,-2.62,;-3.23,-1.08,;-1.89,-.31,;-.56,-1.08,;-1.89,1.23,;-4.56,-3.39,;-5.89,-2.62,;-5.89,-1.09,;-7.22,-3.39,;-8.55,-4.15,;-6.45,-4.72,;-7.99,-2.06,;-9.52,-2.06,;-10.29,-3.39,;-10.29,-.73,;-11.83,-.73,;-9.52,.6,;-10.29,1.93,;-9.67,3.33,;-10.81,4.36,;-12.14,3.59,;-11.82,2.09,;6.11,-3.39,;6.11,-4.93,;7.44,-2.62,;8.78,-3.39,;8.78,-4.93,;10.11,-5.7,;11.45,-4.93,;12.79,-5.7,;12.79,-7.25,;11.45,-8.02,;10.11,-7.25,;10.11,-2.62,;10.11,-1.08,;11.44,-3.39,;12.78,-2.62,;12.78,-1.08,;11.44,-.31,;14.11,-.31,;14.11,-3.39,;14.11,-4.93,;15.45,-2.62,;16.78,-3.39,;16.78,-4.93,;18.11,-5.7,;19.45,-4.93,;18.11,-7.24,;18.11,-2.62,;18.11,-1.08,;19.45,-3.39,;20.78,-2.62,;20.78,-1.08,;22.11,-.31,;22.11,-3.39,;22.11,-4.93,;23.45,-2.62,;24.78,-3.39,;24.78,-4.93,;26.12,-5.7,;27.45,-4.93,;28.79,-5.7,;28.79,-7.25,;30.13,-8.02,;27.45,-8.02,;26.12,-7.25,;26.12,-2.62,;26.12,-1.08,;27.45,-3.39,;28.78,-2.62,;28.78,-1.08,;30.12,-.31,;30.12,-3.39,;30.12,-4.93,;31.45,-2.62,;32.78,-3.39,;32.78,-4.93,;34.12,-5.7,;34.12,-7.24,;35.45,-8.01,;35.45,-9.55,;34.12,-10.32,;36.78,-10.32,;34.12,-2.62,;34.12,-1.08,;35.45,-3.39,;36.78,-2.62,;36.78,-1.08,;38.12,-.31,;39.46,-1.08,;40.79,-.31,;40.79,1.24,;42.13,2.01,;39.46,2.01,;38.12,1.24,;38.12,-3.39,;38.12,-4.93,;39.45,-2.62,;40.79,-3.39,;40.79,-4.93,;42.12,-5.7,;42.12,-7.24,;43.45,-8.01,;43.45,-9.55,;42.12,-10.32,;44.79,-10.32,;42.12,-2.62,;42.12,-1.08,;43.45,-3.39,;44.79,-2.62,;44.79,-1.08,;46.12,-.31,;46.12,1.23,;47.45,2,;47.45,3.54,;46.12,-3.39,;46.12,-4.93,;47.45,-2.62,;48.79,-3.39,;48.79,-4.93,;50.12,-5.7,;50.12,-7.24,;48.79,-8.01,;51.46,-8.01,;50.12,-2.62,;50.12,-1.08,;51.46,-3.39,;52.79,-2.62,;52.79,-1.08,;54.12,-.31,;54.12,1.23,;55.46,2,;54.12,-3.39,;54.12,-4.93,;55.46,-2.62,;56.79,-3.39,;56.79,-4.93,;58.12,-2.62,;58.12,-1.08,;59.46,-3.39,;60.79,-2.62,;60.79,-1.08,;62.12,-.31,;59.46,-.31,;62.12,-3.39,;62.12,-4.93,;63.46,-2.62,;64.79,-3.39,;64.79,-4.93,;66.13,-5.7,;66.13,-7.24,;67.46,-8.01,;67.46,-9.55,;66.13,-2.62,;66.13,-1.08,;67.46,-3.39,;68.79,-2.62,;68.79,-1.08,;70.13,-.31,;70.13,1.23,;71.46,2,;71.46,3.54,;70.13,-3.39,;70.13,-4.93,;71.46,-2.62,;72.79,-3.39,;72.79,-4.93,;74.13,-5.7,;75.47,-4.93,;76.8,-5.7,;76.8,-7.25,;78.14,-8.02,;75.47,-8.02,;74.13,-7.25,;74.13,-2.62,;74.13,-1.08,;75.46,-3.39,;76.79,-2.62,;76.79,-1.08,;78.13,-.31,;78.13,1.23,;79.46,-1.08,;78.13,-3.39,;78.13,-4.93,;79.46,-2.62,;80.8,-3.39,;80.8,-4.93,;82.13,-2.62,;82.13,-1.08,;83.46,-3.39,;84.8,-2.62,;84.8,-1.08,;86.13,-3.39,;86.13,-4.93,;87.46,-2.62,;88.8,-3.39,;88.8,-4.93,;90.13,-5.7,;87.46,-5.7,;90.13,-2.62,;90.13,-1.08,;91.47,-3.39,;92.8,-2.62,;92.8,-1.08,;94.13,-.31,;94.13,1.23,;95.47,-1.08,;94.13,-3.39,;95.47,-2.62,;94.13,-4.93,)| Show InChI InChI=1S/C143H226N40O38S/c1-18-76(10)113(179-108(191)68-157-120(201)103(65-109(192)193)178-140(221)143(15,16)183-119(200)89(147)64-85-67-154-71-158-85)138(219)174-102(60-81-30-20-19-21-31-81)133(214)182-114(80(14)186)139(220)175-104(66-110(194)195)132(213)177-106(70-185)135(216)173-101(63-84-41-47-88(189)48-42-84)131(212)176-105(69-184)134(215)165-94(36-29-56-156-142(152)153)126(207)171-99(61-82-37-43-86(187)44-38-82)129(210)164-93(35-28-55-155-141(150)151)124(205)162-90(32-22-25-52-144)122(203)166-95(49-50-107(148)190)127(208)167-96(51-57-222-17)121(202)160-79(13)118(199)180-111(74(6)7)136(217)168-92(34-24-27-54-146)123(204)163-91(33-23-26-53-145)125(206)172-100(62-83-39-45-87(188)46-40-83)130(211)170-98(59-73(4)5)128(209)161-77(11)116(197)159-78(12)117(198)181-112(75(8)9)137(218)169-97(115(149)196)58-72(2)3/h19-21,30-31,37-48,67,71-80,89-106,111-114,184-189H,18,22-29,32-36,49-66,68-70,144-147H2,1-17H3,(H2,148,190)(H2,149,196)(H,154,158)(H,157,201)(H,159,197)(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,170,211)(H,171,207)(H,172,206)(H,173,216)(H,174,219)(H,175,220)(H,176,212)(H,177,213)(H,178,221)(H,179,191)(H,180,199)(H,181,198)(H,182,214)(H,183,200)(H,192,193)(H,194,195)(H4,150,151,155)(H4,152,153,156)/t76-,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	10.1	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