BDBM50250034 CHEMBL499781::[D-His1]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-KLZIRVCZSA-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 = 50250034   

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))	BDBM50250034 (CHEMBL499781 | [D-His1]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: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:26.26,20.22,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(7.72,-56.18,;7.72,-57.72,;9.06,-58.49,;10.39,-57.72,;9.06,-60.03,;7.72,-60.8,;6.39,-60.03,;6.39,-58.49,;5.05,-60.8,;3.72,-60.03,;2.39,-60.8,;2.39,-62.34,;1.05,-60.03,;1.05,-58.49,;2.39,-57.72,;3.72,-58.49,;2.39,-56.18,;-.28,-60.8,;-1.61,-60.03,;-1.61,-58.49,;-2.95,-60.8,;-2.95,-62.34,;-1.61,-63.11,;-4.28,-60.03,;-5.62,-60.8,;-5.62,-62.34,;-6.95,-60.03,;-8.28,-60.8,;-6.95,-58.49,;-5.62,-57.72,;-4.2,-58.35,;-3.17,-57.2,;-3.94,-55.86,;-5.45,-56.18,;10.39,-60.8,;10.39,-62.34,;11.72,-60.03,;13.06,-60.8,;13.06,-62.34,;14.39,-63.11,;15.73,-62.34,;17.07,-63.11,;17.07,-64.66,;15.73,-65.43,;14.39,-64.66,;14.39,-60.03,;14.39,-58.49,;15.72,-60.8,;17.06,-60.03,;17.06,-58.49,;15.72,-57.72,;18.39,-57.72,;18.39,-60.8,;18.39,-62.34,;19.72,-60.03,;21.06,-60.8,;21.06,-62.34,;22.39,-63.11,;23.73,-62.34,;22.39,-64.65,;22.39,-60.03,;22.39,-58.49,;23.73,-60.8,;25.06,-60.03,;25.06,-58.49,;26.39,-57.72,;26.39,-60.8,;26.39,-62.34,;27.73,-60.03,;29.06,-60.8,;29.06,-62.34,;30.39,-63.11,;31.73,-62.34,;33.07,-63.11,;33.07,-64.66,;34.4,-65.43,;31.73,-65.43,;30.39,-64.66,;30.39,-60.03,;30.39,-58.49,;31.73,-60.8,;33.06,-60.03,;33.06,-58.49,;34.39,-57.72,;34.39,-60.8,;34.39,-62.34,;35.73,-60.03,;37.06,-60.8,;37.06,-62.34,;38.4,-63.11,;38.4,-64.65,;39.73,-65.42,;39.73,-66.96,;38.4,-67.73,;41.06,-67.73,;38.4,-60.03,;38.4,-58.49,;39.73,-60.8,;41.06,-60.03,;41.06,-58.49,;42.4,-57.72,;43.73,-58.49,;45.07,-57.72,;45.07,-56.18,;46.41,-55.41,;43.73,-55.4,;42.4,-56.18,;42.4,-60.8,;42.4,-62.34,;43.73,-60.03,;45.06,-60.8,;45.06,-62.34,;46.4,-63.11,;46.4,-64.65,;47.73,-65.42,;47.73,-66.96,;46.4,-67.73,;49.06,-67.73,;46.4,-60.03,;46.4,-58.49,;47.73,-60.8,;49.06,-60.03,;49.06,-58.49,;50.4,-57.72,;50.4,-56.18,;51.73,-55.41,;51.73,-53.87,;50.4,-60.8,;50.4,-62.34,;51.73,-60.03,;53.07,-60.8,;53.07,-62.34,;54.4,-63.11,;54.4,-64.65,;53.07,-65.42,;55.73,-65.42,;54.4,-60.03,;54.4,-58.49,;55.73,-60.8,;57.07,-60.03,;57.07,-58.49,;58.4,-57.72,;58.4,-56.18,;59.73,-55.41,;58.4,-60.8,;58.4,-62.34,;59.73,-60.03,;61.07,-60.8,;61.07,-62.34,;62.4,-60.03,;62.4,-58.49,;63.73,-60.8,;65.07,-60.03,;65.07,-58.49,;66.4,-57.72,;63.73,-57.72,;66.4,-60.8,;66.4,-62.34,;67.74,-60.03,;69.07,-60.8,;69.07,-62.34,;70.4,-63.11,;70.4,-64.65,;71.74,-65.42,;71.74,-66.96,;70.4,-60.03,;70.4,-58.49,;71.74,-60.8,;73.07,-60.03,;73.07,-58.49,;74.4,-57.72,;74.4,-56.18,;75.74,-55.41,;75.74,-53.87,;74.4,-60.8,;74.4,-62.34,;75.74,-60.03,;77.07,-60.8,;77.07,-62.34,;78.41,-63.11,;79.74,-62.34,;81.08,-63.11,;81.08,-64.66,;82.42,-65.43,;79.74,-65.43,;78.41,-64.66,;78.41,-60.03,;78.41,-58.49,;79.74,-60.8,;81.07,-60.03,;81.07,-58.49,;82.41,-57.72,;82.41,-56.18,;83.74,-58.49,;82.41,-60.8,;82.41,-62.34,;83.74,-60.03,;85.07,-60.8,;85.07,-62.34,;86.41,-60.03,;86.41,-58.49,;87.74,-60.8,;89.07,-60.03,;89.07,-58.49,;90.41,-60.8,;90.41,-62.34,;91.74,-60.03,;93.08,-60.8,;93.08,-62.34,;94.41,-63.11,;91.74,-63.11,;94.41,-60.03,;94.41,-58.49,;95.74,-60.8,;97.08,-60.03,;97.08,-58.49,;98.41,-57.72,;98.41,-56.18,;99.74,-58.49,;98.41,-60.8,;99.74,-60.03,;98.41,-62.34,)| 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 PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	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))	BDBM50250034 (CHEMBL499781 | [D-His1]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: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:26.26,20.22,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(7.72,-56.18,;7.72,-57.72,;9.06,-58.49,;10.39,-57.72,;9.06,-60.03,;7.72,-60.8,;6.39,-60.03,;6.39,-58.49,;5.05,-60.8,;3.72,-60.03,;2.39,-60.8,;2.39,-62.34,;1.05,-60.03,;1.05,-58.49,;2.39,-57.72,;3.72,-58.49,;2.39,-56.18,;-.28,-60.8,;-1.61,-60.03,;-1.61,-58.49,;-2.95,-60.8,;-2.95,-62.34,;-1.61,-63.11,;-4.28,-60.03,;-5.62,-60.8,;-5.62,-62.34,;-6.95,-60.03,;-8.28,-60.8,;-6.95,-58.49,;-5.62,-57.72,;-4.2,-58.35,;-3.17,-57.2,;-3.94,-55.86,;-5.45,-56.18,;10.39,-60.8,;10.39,-62.34,;11.72,-60.03,;13.06,-60.8,;13.06,-62.34,;14.39,-63.11,;15.73,-62.34,;17.07,-63.11,;17.07,-64.66,;15.73,-65.43,;14.39,-64.66,;14.39,-60.03,;14.39,-58.49,;15.72,-60.8,;17.06,-60.03,;17.06,-58.49,;15.72,-57.72,;18.39,-57.72,;18.39,-60.8,;18.39,-62.34,;19.72,-60.03,;21.06,-60.8,;21.06,-62.34,;22.39,-63.11,;23.73,-62.34,;22.39,-64.65,;22.39,-60.03,;22.39,-58.49,;23.73,-60.8,;25.06,-60.03,;25.06,-58.49,;26.39,-57.72,;26.39,-60.8,;26.39,-62.34,;27.73,-60.03,;29.06,-60.8,;29.06,-62.34,;30.39,-63.11,;31.73,-62.34,;33.07,-63.11,;33.07,-64.66,;34.4,-65.43,;31.73,-65.43,;30.39,-64.66,;30.39,-60.03,;30.39,-58.49,;31.73,-60.8,;33.06,-60.03,;33.06,-58.49,;34.39,-57.72,;34.39,-60.8,;34.39,-62.34,;35.73,-60.03,;37.06,-60.8,;37.06,-62.34,;38.4,-63.11,;38.4,-64.65,;39.73,-65.42,;39.73,-66.96,;38.4,-67.73,;41.06,-67.73,;38.4,-60.03,;38.4,-58.49,;39.73,-60.8,;41.06,-60.03,;41.06,-58.49,;42.4,-57.72,;43.73,-58.49,;45.07,-57.72,;45.07,-56.18,;46.41,-55.41,;43.73,-55.4,;42.4,-56.18,;42.4,-60.8,;42.4,-62.34,;43.73,-60.03,;45.06,-60.8,;45.06,-62.34,;46.4,-63.11,;46.4,-64.65,;47.73,-65.42,;47.73,-66.96,;46.4,-67.73,;49.06,-67.73,;46.4,-60.03,;46.4,-58.49,;47.73,-60.8,;49.06,-60.03,;49.06,-58.49,;50.4,-57.72,;50.4,-56.18,;51.73,-55.41,;51.73,-53.87,;50.4,-60.8,;50.4,-62.34,;51.73,-60.03,;53.07,-60.8,;53.07,-62.34,;54.4,-63.11,;54.4,-64.65,;53.07,-65.42,;55.73,-65.42,;54.4,-60.03,;54.4,-58.49,;55.73,-60.8,;57.07,-60.03,;57.07,-58.49,;58.4,-57.72,;58.4,-56.18,;59.73,-55.41,;58.4,-60.8,;58.4,-62.34,;59.73,-60.03,;61.07,-60.8,;61.07,-62.34,;62.4,-60.03,;62.4,-58.49,;63.73,-60.8,;65.07,-60.03,;65.07,-58.49,;66.4,-57.72,;63.73,-57.72,;66.4,-60.8,;66.4,-62.34,;67.74,-60.03,;69.07,-60.8,;69.07,-62.34,;70.4,-63.11,;70.4,-64.65,;71.74,-65.42,;71.74,-66.96,;70.4,-60.03,;70.4,-58.49,;71.74,-60.8,;73.07,-60.03,;73.07,-58.49,;74.4,-57.72,;74.4,-56.18,;75.74,-55.41,;75.74,-53.87,;74.4,-60.8,;74.4,-62.34,;75.74,-60.03,;77.07,-60.8,;77.07,-62.34,;78.41,-63.11,;79.74,-62.34,;81.08,-63.11,;81.08,-64.66,;82.42,-65.43,;79.74,-65.43,;78.41,-64.66,;78.41,-60.03,;78.41,-58.49,;79.74,-60.8,;81.07,-60.03,;81.07,-58.49,;82.41,-57.72,;82.41,-56.18,;83.74,-58.49,;82.41,-60.8,;82.41,-62.34,;83.74,-60.03,;85.07,-60.8,;85.07,-62.34,;86.41,-60.03,;86.41,-58.49,;87.74,-60.8,;89.07,-60.03,;89.07,-58.49,;90.41,-60.8,;90.41,-62.34,;91.74,-60.03,;93.08,-60.8,;93.08,-62.34,;94.41,-63.11,;91.74,-63.11,;94.41,-60.03,;94.41,-58.49,;95.74,-60.8,;97.08,-60.03,;97.08,-58.49,;98.41,-57.72,;98.41,-56.18,;99.74,-58.49,;98.41,-60.8,;99.74,-60.03,;98.41,-62.34,)| 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 PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	15.2	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