BDBM50250078 CHEMBL524672::[Pro2]PACAP27

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=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=HTWRPXQYXNCFFL-HZASUMKKSA-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 = 50250078   

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))	BDBM50250078 (CHEMBL524672 | [Pro2]PACAP27) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=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:20.19,12.16,4.4,49.51,50.54,64.66,82.85,99.102,122.126,140.144,153.157,169.173,190.195,203.209,215.220,wD:2.2,38.39,56.58,70.72,88.91,111.115,131.135,148.153,160.164,178.182,198.204,208.213,27.28,(.78,-21.73,;.78,-23.27,;2.12,-24.04,;3.45,-23.27,;2.12,-25.58,;.78,-26.35,;-.55,-25.58,;-.55,-24.04,;-1.89,-26.35,;-3.22,-25.58,;-4.55,-26.35,;-4.55,-27.89,;-5.89,-25.58,;-5.89,-24.04,;-4.55,-23.27,;-3.22,-24.04,;-4.55,-21.73,;-7.22,-26.35,;-8.55,-25.58,;-8.55,-24.04,;-10.04,-25.99,;-11.25,-25.03,;-12.54,-25.88,;-12.13,-27.36,;-10.59,-27.43,;-9.74,-28.72,;-8.21,-28.63,;-10.44,-30.09,;-11.97,-30.18,;-9.59,-31.38,;-10.28,-32.76,;-9.58,-34.13,;-10.66,-35.23,;-12.04,-34.54,;-11.8,-33.02,;3.45,-26.35,;3.45,-27.89,;4.78,-25.58,;6.12,-26.35,;6.12,-27.89,;7.45,-28.66,;8.79,-27.89,;10.13,-28.66,;10.13,-30.2,;8.79,-30.98,;7.45,-30.2,;7.45,-25.58,;7.45,-24.04,;8.78,-26.35,;10.12,-25.58,;10.12,-24.04,;8.78,-23.27,;11.45,-23.27,;11.45,-26.35,;11.45,-27.89,;12.78,-25.58,;14.12,-26.35,;14.12,-27.89,;15.45,-28.66,;16.79,-27.89,;15.45,-30.2,;15.45,-25.58,;15.45,-24.04,;16.79,-26.35,;18.12,-25.58,;18.12,-24.04,;19.45,-23.27,;19.45,-26.35,;19.45,-27.89,;20.79,-25.58,;22.12,-26.35,;22.12,-27.89,;23.45,-28.66,;24.79,-27.89,;26.13,-28.66,;26.13,-30.2,;27.46,-30.97,;24.79,-30.98,;23.45,-30.2,;23.45,-25.58,;23.45,-24.04,;24.79,-26.35,;26.12,-25.58,;26.12,-24.04,;27.46,-23.27,;27.46,-26.35,;27.46,-27.89,;28.79,-25.58,;30.12,-26.35,;30.12,-27.89,;31.46,-28.66,;31.46,-30.2,;32.79,-30.97,;32.79,-32.51,;31.46,-33.28,;34.12,-33.28,;31.46,-25.58,;31.46,-24.04,;32.79,-26.35,;34.12,-25.58,;34.12,-24.04,;35.46,-23.27,;36.8,-24.04,;38.13,-23.27,;38.13,-21.72,;39.47,-20.95,;36.8,-20.95,;35.46,-21.72,;35.46,-26.35,;35.46,-27.89,;36.79,-25.58,;38.12,-26.35,;38.12,-27.89,;39.46,-28.66,;39.46,-30.2,;40.79,-30.97,;40.79,-32.51,;39.46,-33.28,;42.13,-33.28,;39.46,-25.58,;39.46,-24.04,;40.79,-26.35,;42.13,-25.58,;42.13,-24.04,;43.46,-23.27,;43.46,-21.73,;44.79,-20.96,;44.79,-19.42,;43.46,-26.35,;43.46,-27.89,;44.79,-25.58,;46.13,-26.35,;46.13,-27.89,;47.46,-28.66,;47.46,-30.2,;46.13,-30.97,;48.79,-30.97,;47.46,-25.58,;47.46,-24.04,;48.79,-26.35,;50.13,-25.58,;50.13,-24.04,;51.46,-23.27,;51.46,-21.73,;52.8,-20.96,;51.46,-26.35,;51.46,-27.89,;52.8,-25.58,;54.13,-26.35,;54.13,-27.89,;55.46,-25.58,;55.46,-24.04,;56.8,-26.35,;58.13,-25.58,;58.13,-24.04,;59.46,-23.27,;56.8,-23.27,;59.46,-26.35,;59.46,-27.89,;60.8,-25.58,;62.13,-26.35,;62.13,-27.89,;63.46,-28.66,;63.46,-30.2,;64.8,-30.97,;64.8,-32.51,;63.46,-25.58,;63.46,-24.04,;64.8,-26.35,;66.13,-25.58,;66.13,-24.04,;67.47,-23.27,;67.47,-21.73,;68.8,-20.96,;68.8,-19.42,;67.47,-26.35,;67.47,-27.89,;68.8,-25.58,;70.13,-26.35,;70.13,-27.89,;71.47,-28.66,;72.81,-27.89,;74.14,-28.66,;74.14,-30.2,;75.48,-30.97,;72.81,-30.98,;71.47,-30.2,;71.47,-25.58,;71.47,-24.04,;72.8,-26.35,;74.13,-25.58,;74.13,-24.04,;75.47,-23.27,;75.47,-21.73,;76.8,-24.04,;75.47,-26.35,;75.47,-27.89,;76.8,-25.58,;78.14,-26.35,;78.14,-27.89,;79.47,-25.58,;79.47,-24.04,;80.8,-26.35,;82.14,-25.58,;82.14,-24.04,;83.47,-26.35,;83.47,-27.89,;84.8,-25.58,;86.14,-26.35,;86.14,-27.89,;87.47,-28.66,;84.8,-28.66,;87.47,-25.58,;87.47,-24.04,;88.8,-26.35,;90.14,-25.58,;90.14,-24.04,;91.47,-23.27,;91.47,-21.73,;92.81,-24.04,;91.47,-26.35,;92.81,-25.58,;91.47,-27.89,)| Show InChI InChI=1S/C144H226N40O38S/c1-16-77(10)115(180-110(192)69-158-121(201)104(66-111(193)194)175-137(217)108-36-28-57-184(108)142(222)90(148)65-86-68-155-72-159-86)140(220)176-103(61-82-29-18-17-19-30-82)134(214)183-116(81(14)187)141(221)177-105(67-112(195)196)133(213)179-107(71-186)136(216)174-102(64-85-41-47-89(190)48-42-85)132(212)178-106(70-185)135(215)166-95(35-27-56-157-144(153)154)127(207)172-100(62-83-37-43-87(188)44-38-83)130(210)165-94(34-26-55-156-143(151)152)125(205)163-91(31-20-23-52-145)123(203)167-96(49-50-109(149)191)128(208)168-97(51-58-223-15)122(202)161-80(13)120(200)181-113(75(6)7)138(218)169-93(33-22-25-54-147)124(204)164-92(32-21-24-53-146)126(206)173-101(63-84-39-45-88(189)46-40-84)131(211)171-99(60-74(4)5)129(209)162-78(11)118(198)160-79(12)119(199)182-114(76(8)9)139(219)170-98(117(150)197)59-73(2)3/h17-19,29-30,37-48,68,72-81,90-108,113-116,185-190H,16,20-28,31-36,49-67,69-71,145-148H2,1-15H3,(H2,149,191)(H2,150,197)(H,155,159)(H,158,201)(H,160,198)(H,161,202)(H,162,209)(H,163,205)(H,164,204)(H,165,210)(H,166,215)(H,167,203)(H,168,208)(H,169,218)(H,170,219)(H,171,211)(H,172,207)(H,173,206)(H,174,216)(H,175,217)(H,176,220)(H,177,221)(H,178,212)(H,179,213)(H,180,192)(H,181,200)(H,182,199)(H,183,214)(H,193,194)(H,195,196)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80-,81+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/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	7.80	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))	BDBM50250078 (CHEMBL524672 | [Pro2]PACAP27) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=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:20.19,12.16,4.4,49.51,50.54,64.66,82.85,99.102,122.126,140.144,153.157,169.173,190.195,203.209,215.220,wD:2.2,38.39,56.58,70.72,88.91,111.115,131.135,148.153,160.164,178.182,198.204,208.213,27.28,(.78,-21.73,;.78,-23.27,;2.12,-24.04,;3.45,-23.27,;2.12,-25.58,;.78,-26.35,;-.55,-25.58,;-.55,-24.04,;-1.89,-26.35,;-3.22,-25.58,;-4.55,-26.35,;-4.55,-27.89,;-5.89,-25.58,;-5.89,-24.04,;-4.55,-23.27,;-3.22,-24.04,;-4.55,-21.73,;-7.22,-26.35,;-8.55,-25.58,;-8.55,-24.04,;-10.04,-25.99,;-11.25,-25.03,;-12.54,-25.88,;-12.13,-27.36,;-10.59,-27.43,;-9.74,-28.72,;-8.21,-28.63,;-10.44,-30.09,;-11.97,-30.18,;-9.59,-31.38,;-10.28,-32.76,;-9.58,-34.13,;-10.66,-35.23,;-12.04,-34.54,;-11.8,-33.02,;3.45,-26.35,;3.45,-27.89,;4.78,-25.58,;6.12,-26.35,;6.12,-27.89,;7.45,-28.66,;8.79,-27.89,;10.13,-28.66,;10.13,-30.2,;8.79,-30.98,;7.45,-30.2,;7.45,-25.58,;7.45,-24.04,;8.78,-26.35,;10.12,-25.58,;10.12,-24.04,;8.78,-23.27,;11.45,-23.27,;11.45,-26.35,;11.45,-27.89,;12.78,-25.58,;14.12,-26.35,;14.12,-27.89,;15.45,-28.66,;16.79,-27.89,;15.45,-30.2,;15.45,-25.58,;15.45,-24.04,;16.79,-26.35,;18.12,-25.58,;18.12,-24.04,;19.45,-23.27,;19.45,-26.35,;19.45,-27.89,;20.79,-25.58,;22.12,-26.35,;22.12,-27.89,;23.45,-28.66,;24.79,-27.89,;26.13,-28.66,;26.13,-30.2,;27.46,-30.97,;24.79,-30.98,;23.45,-30.2,;23.45,-25.58,;23.45,-24.04,;24.79,-26.35,;26.12,-25.58,;26.12,-24.04,;27.46,-23.27,;27.46,-26.35,;27.46,-27.89,;28.79,-25.58,;30.12,-26.35,;30.12,-27.89,;31.46,-28.66,;31.46,-30.2,;32.79,-30.97,;32.79,-32.51,;31.46,-33.28,;34.12,-33.28,;31.46,-25.58,;31.46,-24.04,;32.79,-26.35,;34.12,-25.58,;34.12,-24.04,;35.46,-23.27,;36.8,-24.04,;38.13,-23.27,;38.13,-21.72,;39.47,-20.95,;36.8,-20.95,;35.46,-21.72,;35.46,-26.35,;35.46,-27.89,;36.79,-25.58,;38.12,-26.35,;38.12,-27.89,;39.46,-28.66,;39.46,-30.2,;40.79,-30.97,;40.79,-32.51,;39.46,-33.28,;42.13,-33.28,;39.46,-25.58,;39.46,-24.04,;40.79,-26.35,;42.13,-25.58,;42.13,-24.04,;43.46,-23.27,;43.46,-21.73,;44.79,-20.96,;44.79,-19.42,;43.46,-26.35,;43.46,-27.89,;44.79,-25.58,;46.13,-26.35,;46.13,-27.89,;47.46,-28.66,;47.46,-30.2,;46.13,-30.97,;48.79,-30.97,;47.46,-25.58,;47.46,-24.04,;48.79,-26.35,;50.13,-25.58,;50.13,-24.04,;51.46,-23.27,;51.46,-21.73,;52.8,-20.96,;51.46,-26.35,;51.46,-27.89,;52.8,-25.58,;54.13,-26.35,;54.13,-27.89,;55.46,-25.58,;55.46,-24.04,;56.8,-26.35,;58.13,-25.58,;58.13,-24.04,;59.46,-23.27,;56.8,-23.27,;59.46,-26.35,;59.46,-27.89,;60.8,-25.58,;62.13,-26.35,;62.13,-27.89,;63.46,-28.66,;63.46,-30.2,;64.8,-30.97,;64.8,-32.51,;63.46,-25.58,;63.46,-24.04,;64.8,-26.35,;66.13,-25.58,;66.13,-24.04,;67.47,-23.27,;67.47,-21.73,;68.8,-20.96,;68.8,-19.42,;67.47,-26.35,;67.47,-27.89,;68.8,-25.58,;70.13,-26.35,;70.13,-27.89,;71.47,-28.66,;72.81,-27.89,;74.14,-28.66,;74.14,-30.2,;75.48,-30.97,;72.81,-30.98,;71.47,-30.2,;71.47,-25.58,;71.47,-24.04,;72.8,-26.35,;74.13,-25.58,;74.13,-24.04,;75.47,-23.27,;75.47,-21.73,;76.8,-24.04,;75.47,-26.35,;75.47,-27.89,;76.8,-25.58,;78.14,-26.35,;78.14,-27.89,;79.47,-25.58,;79.47,-24.04,;80.8,-26.35,;82.14,-25.58,;82.14,-24.04,;83.47,-26.35,;83.47,-27.89,;84.8,-25.58,;86.14,-26.35,;86.14,-27.89,;87.47,-28.66,;84.8,-28.66,;87.47,-25.58,;87.47,-24.04,;88.8,-26.35,;90.14,-25.58,;90.14,-24.04,;91.47,-23.27,;91.47,-21.73,;92.81,-24.04,;91.47,-26.35,;92.81,-25.58,;91.47,-27.89,)| Show InChI InChI=1S/C144H226N40O38S/c1-16-77(10)115(180-110(192)69-158-121(201)104(66-111(193)194)175-137(217)108-36-28-57-184(108)142(222)90(148)65-86-68-155-72-159-86)140(220)176-103(61-82-29-18-17-19-30-82)134(214)183-116(81(14)187)141(221)177-105(67-112(195)196)133(213)179-107(71-186)136(216)174-102(64-85-41-47-89(190)48-42-85)132(212)178-106(70-185)135(215)166-95(35-27-56-157-144(153)154)127(207)172-100(62-83-37-43-87(188)44-38-83)130(210)165-94(34-26-55-156-143(151)152)125(205)163-91(31-20-23-52-145)123(203)167-96(49-50-109(149)191)128(208)168-97(51-58-223-15)122(202)161-80(13)120(200)181-113(75(6)7)138(218)169-93(33-22-25-54-147)124(204)164-92(32-21-24-53-146)126(206)173-101(63-84-39-45-88(189)46-40-84)131(211)171-99(60-74(4)5)129(209)162-78(11)118(198)160-79(12)119(199)182-114(76(8)9)139(219)170-98(117(150)197)59-73(2)3/h17-19,29-30,37-48,68,72-81,90-108,113-116,185-190H,16,20-28,31-36,49-67,69-71,145-148H2,1-15H3,(H2,149,191)(H2,150,197)(H,155,159)(H,158,201)(H,160,198)(H,161,202)(H,162,209)(H,163,205)(H,164,204)(H,165,210)(H,166,215)(H,167,203)(H,168,208)(H,169,218)(H,170,219)(H,171,211)(H,172,207)(H,173,206)(H,174,216)(H,175,217)(H,176,220)(H,177,221)(H,178,212)(H,179,213)(H,180,192)(H,181,200)(H,182,199)(H,183,214)(H,193,194)(H,195,196)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80-,81+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/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	7.40	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