BDBM82450 [AcHis1]PACAP(1-27)

SMILES: CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)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=VHXHHFQZUAOBRB-BJAUZPGBSA-N

Data: 1 KI

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 1 hit for monomerid = 82450   

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
PACAP (RAT)	BDBM82450 ([AcHis1]PACAP(1-27)) Show SMILES CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)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:52.53,67.68,85.87,102.104,125.128,143.146,156.159,172.175,193.197,206.211,218.222,53.56,4.4,12.17,27.34,wD:41.41,59.60,73.74,91.93,114.117,151.155,181.184,201.206,211.215,134.137,163.166,21.23,(-14.46,-50.6,;-14.44,-52.33,;-15.67,-53.24,;-17,-52.47,;-15.67,-54.78,;-17,-55.55,;-18.34,-54.78,;-18.34,-53.24,;-19.43,-55.87,;-20.76,-55.1,;-22.14,-55.94,;-22.14,-57.48,;-23.47,-55.17,;-23.47,-53.63,;-24.56,-52.54,;-24.56,-51,;-25.89,-50.23,;-23.23,-50.23,;-24.56,-56.25,;-25.89,-55.48,;-25.96,-54.17,;-27.23,-56.25,;-27.23,-57.79,;-25.89,-58.56,;-28.56,-55.48,;-29.89,-56.25,;-29.89,-57.79,;-31.23,-55.48,;-31.23,-53.94,;-32,-52.61,;-32,-51.07,;-34.67,-51.07,;-34.67,-52.61,;-33.33,-53.38,;-32.54,-56.66,;-34.03,-56.26,;-34.8,-54.92,;-35.12,-57.35,;-14.34,-55.55,;-14.41,-57.12,;-13,-54.78,;-11.67,-55.55,;-11.67,-57.09,;-10.34,-57.86,;-9,-57.09,;-7.66,-57.86,;-7.66,-59.41,;-9,-60.18,;-10.34,-59.41,;-10.34,-54.78,;-10.34,-53.24,;-9,-55.55,;-7.67,-54.78,;-7.67,-53.24,;-9,-52.47,;-6.33,-52.47,;-6.33,-55.55,;-6.33,-57.09,;-5,-54.78,;-3.67,-55.55,;-3.67,-57.09,;-2.33,-57.86,;-1,-57.09,;-2.33,-59.4,;-2.33,-54.78,;-2.33,-53.24,;-1,-55.55,;.33,-54.78,;.33,-53.24,;1.67,-52.47,;1.67,-55.55,;1.67,-57.09,;3,-54.78,;4.34,-55.55,;4.34,-57.09,;5.67,-57.86,;7.01,-57.09,;8.35,-57.86,;8.35,-59.41,;9.68,-60.18,;7.01,-60.18,;5.67,-59.41,;5.67,-54.78,;5.67,-53.24,;7,-55.55,;8.34,-54.78,;8.34,-53.24,;9.67,-52.47,;9.67,-55.55,;9.67,-57.09,;11,-54.78,;12.34,-55.55,;12.34,-57.09,;13.67,-57.86,;13.67,-59.4,;15,-60.17,;15,-61.71,;13.67,-62.48,;16.34,-62.48,;13.67,-54.78,;13.67,-53.24,;15,-55.55,;16.34,-54.78,;16.34,-53.24,;17.67,-52.47,;19.01,-53.25,;20.35,-52.47,;20.35,-50.93,;21.68,-50.16,;19.01,-50.16,;17.67,-50.93,;17.67,-55.55,;17.67,-57.09,;19.01,-54.78,;20.34,-55.55,;20.34,-57.09,;21.67,-57.86,;21.67,-59.4,;23.01,-60.17,;23.01,-61.71,;21.67,-62.48,;24.34,-62.48,;21.67,-54.78,;21.67,-53.24,;23.01,-55.55,;24.34,-54.78,;24.34,-53.24,;25.67,-52.47,;25.67,-50.93,;27.01,-50.16,;27.01,-48.62,;25.67,-55.55,;25.67,-57.09,;27.01,-54.78,;28.34,-55.55,;28.34,-57.09,;29.67,-57.86,;29.67,-59.4,;28.34,-60.17,;31.01,-60.17,;29.67,-54.78,;29.67,-53.24,;31.01,-55.55,;32.34,-54.78,;32.34,-53.24,;33.68,-52.47,;33.68,-50.93,;35.01,-50.16,;33.68,-55.55,;33.68,-57.09,;35.01,-54.78,;36.34,-55.55,;36.34,-57.09,;37.68,-54.78,;37.68,-53.24,;39.01,-55.55,;40.34,-54.78,;40.34,-53.24,;41.68,-52.47,;39.01,-52.47,;41.68,-55.55,;41.68,-57.09,;43.01,-54.78,;44.34,-55.55,;44.34,-57.09,;45.68,-57.86,;45.68,-59.4,;47.01,-60.17,;47.01,-61.71,;45.68,-54.78,;45.68,-53.24,;47.01,-55.55,;48.35,-54.78,;48.35,-53.24,;49.68,-52.47,;49.68,-50.93,;51.01,-50.16,;51.01,-48.62,;49.68,-55.55,;49.68,-57.09,;51.01,-54.78,;52.35,-55.55,;52.35,-57.09,;53.68,-57.86,;55.02,-57.09,;56.36,-57.86,;56.36,-59.41,;57.69,-60.18,;55.02,-60.18,;53.68,-59.41,;53.68,-54.78,;53.68,-53.24,;55.01,-55.55,;56.35,-54.78,;56.35,-53.24,;57.68,-52.47,;57.68,-50.93,;59.01,-53.24,;57.68,-55.55,;57.68,-57.09,;59.01,-54.78,;60.35,-55.55,;60.35,-57.09,;61.68,-54.78,;61.68,-53.24,;63.02,-55.55,;64.35,-54.78,;64.35,-53.24,;65.68,-55.55,;65.68,-57.09,;67.02,-54.78,;68.35,-55.55,;68.35,-57.09,;69.68,-57.86,;67.02,-57.86,;69.68,-54.78,;69.68,-53.24,;71.02,-55.55,;72.35,-54.78,;72.35,-53.24,;73.68,-52.47,;73.68,-50.93,;75.02,-53.24,;73.68,-55.55,;75.02,-54.78,;73.68,-57.09,)| Show InChI InChI=1S/C145H228N40O40S/c1-17-77(10)116(182-111(195)68-158-122(204)96(49-51-112(196)197)168-138(220)108(70-187)180-134(216)105(163-82(15)190)65-87-67-155-72-159-87)142(224)177-104(61-83-29-19-18-20-30-83)136(218)185-117(81(14)189)143(225)178-106(66-113(198)199)135(217)181-109(71-188)139(221)176-103(64-86-40-46-90(193)47-41-86)133(215)179-107(69-186)137(219)167-95(35-28-57-157-145(153)154)128(210)174-101(62-84-36-42-88(191)43-37-84)131(213)166-94(34-27-56-156-144(151)152)126(208)164-91(31-21-24-53-146)124(206)169-97(48-50-110(149)194)129(211)170-98(52-58-226-16)123(205)161-80(13)121(203)183-114(75(6)7)140(222)171-93(33-23-26-55-148)125(207)165-92(32-22-25-54-147)127(209)175-102(63-85-38-44-89(192)45-39-85)132(214)173-100(60-74(4)5)130(212)162-78(11)119(201)160-79(12)120(202)184-115(76(8)9)141(223)172-99(118(150)200)59-73(2)3/h18-20,29-30,36-47,67,72-81,91-109,114-117,186-189,191-193H,17,21-28,31-35,48-66,68-71,146-148H2,1-16H3,(H2,149,194)(H2,150,200)(H,155,159)(H,158,204)(H,160,201)(H,161,205)(H,162,212)(H,163,190)(H,164,208)(H,165,207)(H,166,213)(H,167,219)(H,168,220)(H,169,206)(H,170,211)(H,171,222)(H,172,223)(H,173,214)(H,174,210)(H,175,209)(H,176,221)(H,177,224)(H,178,225)(H,179,215)(H,180,216)(H,181,217)(H,182,195)(H,183,203)(H,184,202)(H,185,218)(H,196,197)(H,198,199)(H4,151,152,156)(H4,153,154,157)/t77?,78-,79-,80-,81+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,114-,115-,116-,117-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université Libre de Bruxelles Curated by PDSP Ki Database									Neuropharmacology 33: 1189-95 (1994) Article DOI: 10.1016/s0028-3908(05)80009-7 BindingDB Entry DOI: 10.7270/Q2251GP3
					More data for this Ligand-Target Pair