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BDBM50250069 CHEMBL524494::[Glu3]PACAP38

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(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](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(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(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O

InChI Key: InChIKey=AHXWICJKYXDXAJ-RTJRHOEESA-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 = 50250069   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Pituitary adenylate cyclase-activating polypeptide type I receptor


(Homo sapiens (Human))		BDBM50250069
PNG
(CHEMBL524494 | [Glu3]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(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](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(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(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C204H333N63O53S/c1-18-110(12)163(263-157(280)100-230-170(290)137(71-74-158(281)282)245-193(313)150(101-268)260-169(289)125(212)95-120-98-225-104-232-120)199(319)258-147(90-115-40-20-19-21-41-115)192(312)267-164(114(16)271)200(320)259-149(97-159(283)284)191(311)262-152(103-270)195(315)255-146(94-119-59-67-124(275)68-60-119)189(309)261-151(102-269)194(314)244-135(51-38-85-228-203(221)222)181(301)253-144(92-117-55-63-122(273)64-56-117)187(307)243-133(49-36-83-226-201(217)218)177(297)238-128(44-24-31-78-207)174(294)247-139(70-73-154(214)277)183(303)248-140(75-87-321-17)172(292)234-113(15)168(288)264-160(107(6)7)196(316)249-131(47-27-34-81-210)176(296)239-130(46-26-33-80-209)178(298)254-145(93-118-57-65-123(274)66-58-118)188(308)251-142(89-106(4)5)185(305)235-111(13)166(286)233-112(14)167(287)265-161(108(8)9)198(318)257-141(88-105(2)3)171(291)231-99-156(279)236-127(43-23-30-77-206)173(293)240-134(50-37-84-227-202(219)220)180(300)252-143(91-116-53-61-121(272)62-54-116)186(306)242-129(45-25-32-79-208)175(295)246-138(69-72-153(213)276)182(302)241-136(52-39-86-229-204(223)224)184(304)266-162(109(10)11)197(317)250-132(48-28-35-82-211)179(299)256-148(96-155(215)278)190(310)237-126(165(216)285)42-22-29-76-205/h19-21,40-41,53-68,98,104-114,125-152,160-164,268-275H,18,22-39,42-52,69-97,99-103,205-212H2,1-17H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,225,232)(H,230,290)(H,231,291)(H,233,286)(H,234,292)(H,235,305)(H,236,279)(H,237,310)(H,238,297)(H,239,296)(H,240,293)(H,241,302)(H,242,306)(H,243,307)(H,244,314)(H,245,313)(H,246,295)(H,247,294)(H,248,303)(H,249,316)(H,250,317)(H,251,308)(H,252,300)(H,253,301)(H,254,298)(H,255,315)(H,256,299)(H,257,318)(H,258,319)(H,259,320)(H,260,289)(H,261,309)(H,262,311)(H,263,280)(H,264,288)(H,265,287)(H,266,304)(H,267,312)(H,281,282)(H,283,284)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/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
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7n/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))		BDBM50250069
PNG
(CHEMBL524494 | [Glu3]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(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](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(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(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C204H333N63O53S/c1-18-110(12)163(263-157(280)100-230-170(290)137(71-74-158(281)282)245-193(313)150(101-268)260-169(289)125(212)95-120-98-225-104-232-120)199(319)258-147(90-115-40-20-19-21-41-115)192(312)267-164(114(16)271)200(320)259-149(97-159(283)284)191(311)262-152(103-270)195(315)255-146(94-119-59-67-124(275)68-60-119)189(309)261-151(102-269)194(314)244-135(51-38-85-228-203(221)222)181(301)253-144(92-117-55-63-122(273)64-56-117)187(307)243-133(49-36-83-226-201(217)218)177(297)238-128(44-24-31-78-207)174(294)247-139(70-73-154(214)277)183(303)248-140(75-87-321-17)172(292)234-113(15)168(288)264-160(107(6)7)196(316)249-131(47-27-34-81-210)176(296)239-130(46-26-33-80-209)178(298)254-145(93-118-57-65-123(274)66-58-118)188(308)251-142(89-106(4)5)185(305)235-111(13)166(286)233-112(14)167(287)265-161(108(8)9)198(318)257-141(88-105(2)3)171(291)231-99-156(279)236-127(43-23-30-77-206)173(293)240-134(50-37-84-227-202(219)220)180(300)252-143(91-116-53-61-121(272)62-54-116)186(306)242-129(45-25-32-79-208)175(295)246-138(69-72-153(213)276)182(302)241-136(52-39-86-229-204(223)224)184(304)266-162(109(10)11)197(317)250-132(48-28-35-82-211)179(299)256-148(96-155(215)278)190(310)237-126(165(216)285)42-22-29-76-205/h19-21,40-41,53-68,98,104-114,125-152,160-164,268-275H,18,22-39,42-52,69-97,99-103,205-212H2,1-17H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,225,232)(H,230,290)(H,231,291)(H,233,286)(H,234,292)(H,235,305)(H,236,279)(H,237,310)(H,238,297)(H,239,296)(H,240,293)(H,241,302)(H,242,306)(H,243,307)(H,244,314)(H,245,313)(H,246,295)(H,247,294)(H,248,303)(H,249,316)(H,250,317)(H,251,308)(H,252,300)(H,253,301)(H,254,298)(H,255,315)(H,256,299)(H,257,318)(H,258,319)(H,259,320)(H,260,289)(H,261,309)(H,262,311)(H,263,280)(H,264,288)(H,265,287)(H,266,304)(H,267,312)(H,281,282)(H,283,284)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/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
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 1.5n/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