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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Pituitary adenylate cyclase-activating polypeptide type I receptor' and Ligand = 'BDBM50250063'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pituitary adenylate cyclase-activating polypeptide type I receptor


(Homo sapiens (Human))
BDBM50250063
PNG
(CHEMBL508607 | [His(3-Me)1]PACAP38)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1cn(-[#6])cn1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C204H333N63O53S/c1-19-110(12)163(262-157(280)99-230-171(291)148(96-158(281)282)255-194(314)150(101-268)259-169(289)125(212)94-120-100-267(17)104-231-120)199(319)257-146(89-115-41-21-20-22-42-115)192(312)266-164(114(16)271)200(320)258-149(97-159(283)284)191(311)261-152(103-270)195(315)253-145(93-119-60-68-124(275)69-61-119)189(309)260-151(102-269)193(313)243-135(52-39-84-227-203(221)222)181(301)251-143(91-117-56-64-122(273)65-57-117)187(307)242-133(50-37-82-225-201(217)218)177(297)237-128(45-25-32-77-207)174(294)245-138(71-73-154(214)277)183(303)246-139(74-86-321-18)172(292)233-113(15)168(288)263-160(107(6)7)196(316)247-131(48-28-35-80-210)176(296)238-130(47-27-34-79-209)178(298)252-144(92-118-58-66-123(274)67-59-118)188(308)249-141(88-106(4)5)185(305)234-111(13)166(286)232-112(14)167(287)264-161(108(8)9)198(318)256-140(87-105(2)3)170(290)229-98-156(279)235-127(44-24-31-76-206)173(293)239-134(51-38-83-226-202(219)220)180(300)250-142(90-116-54-62-121(272)63-55-116)186(306)241-129(46-26-33-78-208)175(295)244-137(70-72-153(213)276)182(302)240-136(53-40-85-228-204(223)224)184(304)265-162(109(10)11)197(317)248-132(49-29-36-81-211)179(299)254-147(95-155(215)278)190(310)236-126(165(216)285)43-23-30-75-205/h20-22,41-42,54-69,100,104-114,125-152,160-164,268-275H,19,23-40,43-53,70-99,101-103,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,229,290)(H,230,291)(H,232,286)(H,233,292)(H,234,305)(H,235,279)(H,236,310)(H,237,297)(H,238,296)(H,239,293)(H,240,302)(H,241,306)(H,242,307)(H,243,313)(H,244,295)(H,245,294)(H,246,303)(H,247,316)(H,248,317)(H,249,308)(H,250,300)(H,251,301)(H,252,298)(H,253,315)(H,254,299)(H,255,314)(H,256,318)(H,257,319)(H,258,320)(H,259,289)(H,260,309)(H,261,311)(H,262,280)(H,263,288)(H,264,287)(H,265,304)(H,266,312)(H,281,282)(H,283,284)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)(H4,223,224,228)/t110-,111-,112-,113-,114+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,160-,161-,162-,163-,164-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11.3n/an/an/an/an/an/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))
BDBM50250063
PNG
(CHEMBL508607 | [His(3-Me)1]PACAP38)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1cn(-[#6])cn1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C204H333N63O53S/c1-19-110(12)163(262-157(280)99-230-171(291)148(96-158(281)282)255-194(314)150(101-268)259-169(289)125(212)94-120-100-267(17)104-231-120)199(319)257-146(89-115-41-21-20-22-42-115)192(312)266-164(114(16)271)200(320)258-149(97-159(283)284)191(311)261-152(103-270)195(315)253-145(93-119-60-68-124(275)69-61-119)189(309)260-151(102-269)193(313)243-135(52-39-84-227-203(221)222)181(301)251-143(91-117-56-64-122(273)65-57-117)187(307)242-133(50-37-82-225-201(217)218)177(297)237-128(45-25-32-77-207)174(294)245-138(71-73-154(214)277)183(303)246-139(74-86-321-18)172(292)233-113(15)168(288)263-160(107(6)7)196(316)247-131(48-28-35-80-210)176(296)238-130(47-27-34-79-209)178(298)252-144(92-118-58-66-123(274)67-59-118)188(308)249-141(88-106(4)5)185(305)234-111(13)166(286)232-112(14)167(287)264-161(108(8)9)198(318)256-140(87-105(2)3)170(290)229-98-156(279)235-127(44-24-31-76-206)173(293)239-134(51-38-83-226-202(219)220)180(300)250-142(90-116-54-62-121(272)63-55-116)186(306)241-129(46-26-33-78-208)175(295)244-137(70-72-153(213)276)182(302)240-136(53-40-85-228-204(223)224)184(304)265-162(109(10)11)197(317)248-132(49-29-36-81-211)179(299)254-147(95-155(215)278)190(310)236-126(165(216)285)43-23-30-75-205/h20-22,41-42,54-69,100,104-114,125-152,160-164,268-275H,19,23-40,43-53,70-99,101-103,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,229,290)(H,230,291)(H,232,286)(H,233,292)(H,234,305)(H,235,279)(H,236,310)(H,237,297)(H,238,296)(H,239,293)(H,240,302)(H,241,306)(H,242,307)(H,243,313)(H,244,295)(H,245,294)(H,246,303)(H,247,316)(H,248,317)(H,249,308)(H,250,300)(H,251,301)(H,252,298)(H,253,315)(H,254,299)(H,255,314)(H,256,318)(H,257,319)(H,258,320)(H,259,289)(H,260,309)(H,261,311)(H,262,280)(H,263,288)(H,264,287)(H,265,304)(H,266,312)(H,281,282)(H,283,284)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)(H4,223,224,228)/t110-,111-,112-,113-,114+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,160-,161-,162-,163-,164-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 37.6n/an/an/an/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