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BDBM50250027 CHEMBL525091::[Ala4]PACAP38

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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](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=NBXGUAPWBQULCO-UZNCRLKHSA-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 = 50250027   
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))		BDBM50250027
PNG
(CHEMBL525091 | [Ala4]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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](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/c1-19-109(12)162(266-168(288)113(16)235-185(305)148(96-157(280)281)256-194(314)150(100-268)260-169(289)125(212)94-120-98-225-103-231-120)199(319)258-146(89-115-41-21-20-22-42-115)192(312)267-163(114(17)271)200(320)259-149(97-158(282)283)191(311)262-152(102-270)195(315)254-145(93-119-60-68-124(275)69-61-119)189(309)261-151(101-269)193(313)244-135(52-39-84-228-203(221)222)180(300)252-143(91-117-56-64-122(273)65-57-117)187(307)243-133(50-37-82-226-201(217)218)176(296)238-128(45-25-32-77-207)173(293)246-138(71-73-154(214)277)182(302)247-139(74-86-321-18)171(291)233-112(15)167(287)263-159(106(6)7)196(316)248-131(48-28-35-80-210)175(295)239-130(47-27-34-79-209)177(297)253-144(92-118-58-66-123(274)67-59-118)188(308)250-141(88-105(4)5)184(304)234-110(13)165(285)232-111(14)166(286)264-160(107(8)9)198(318)257-140(87-104(2)3)170(290)230-99-156(279)236-127(44-24-31-76-206)172(292)240-134(51-38-83-227-202(219)220)179(299)251-142(90-116-54-62-121(272)63-55-116)186(306)242-129(46-26-33-78-208)174(294)245-137(70-72-153(213)276)181(301)241-136(53-40-85-229-204(223)224)183(303)265-161(108(10)11)197(317)249-132(49-29-36-81-211)178(298)255-147(95-155(215)278)190(310)237-126(164(216)284)43-23-30-75-205/h20-22,41-42,54-69,98,103-114,125-152,159-163,268-275H,19,23-40,43-53,70-97,99-102,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,284)(H,225,231)(H,230,290)(H,232,285)(H,233,291)(H,234,304)(H,235,305)(H,236,279)(H,237,310)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,306)(H,243,307)(H,244,313)(H,245,294)(H,246,293)(H,247,302)(H,248,316)(H,249,317)(H,250,308)(H,251,299)(H,252,300)(H,253,297)(H,254,315)(H,255,298)(H,256,314)(H,257,318)(H,258,319)(H,259,320)(H,260,289)(H,261,309)(H,262,311)(H,263,287)(H,264,286)(H,265,303)(H,266,288)(H,267,312)(H,280,281)(H,282,283)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t109-,110-,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-,159-,160-,161-,162-,163-/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 9.84n/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))		BDBM50250027
PNG
(CHEMBL525091 | [Ala4]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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](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/c1-19-109(12)162(266-168(288)113(16)235-185(305)148(96-157(280)281)256-194(314)150(100-268)260-169(289)125(212)94-120-98-225-103-231-120)199(319)258-146(89-115-41-21-20-22-42-115)192(312)267-163(114(17)271)200(320)259-149(97-158(282)283)191(311)262-152(102-270)195(315)254-145(93-119-60-68-124(275)69-61-119)189(309)261-151(101-269)193(313)244-135(52-39-84-228-203(221)222)180(300)252-143(91-117-56-64-122(273)65-57-117)187(307)243-133(50-37-82-226-201(217)218)176(296)238-128(45-25-32-77-207)173(293)246-138(71-73-154(214)277)182(302)247-139(74-86-321-18)171(291)233-112(15)167(287)263-159(106(6)7)196(316)248-131(48-28-35-80-210)175(295)239-130(47-27-34-79-209)177(297)253-144(92-118-58-66-123(274)67-59-118)188(308)250-141(88-105(4)5)184(304)234-110(13)165(285)232-111(14)166(286)264-160(107(8)9)198(318)257-140(87-104(2)3)170(290)230-99-156(279)236-127(44-24-31-76-206)172(292)240-134(51-38-83-227-202(219)220)179(299)251-142(90-116-54-62-121(272)63-55-116)186(306)242-129(46-26-33-78-208)174(294)245-137(70-72-153(213)276)181(301)241-136(53-40-85-229-204(223)224)183(303)265-161(108(10)11)197(317)249-132(49-29-36-81-211)178(298)255-147(95-155(215)278)190(310)237-126(164(216)284)43-23-30-75-205/h20-22,41-42,54-69,98,103-114,125-152,159-163,268-275H,19,23-40,43-53,70-97,99-102,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,284)(H,225,231)(H,230,290)(H,232,285)(H,233,291)(H,234,304)(H,235,305)(H,236,279)(H,237,310)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,306)(H,243,307)(H,244,313)(H,245,294)(H,246,293)(H,247,302)(H,248,316)(H,249,317)(H,250,308)(H,251,299)(H,252,300)(H,253,297)(H,254,315)(H,255,298)(H,256,314)(H,257,318)(H,258,319)(H,259,320)(H,260,289)(H,261,309)(H,262,311)(H,263,287)(H,264,286)(H,265,303)(H,266,288)(H,267,312)(H,280,281)(H,282,283)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t109-,110-,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-,159-,160-,161-,162-,163-/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 7.40n/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