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BDBM50250033 CHEMBL525419::[Ala7]PACAP38

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=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)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=MOYXOKWMYRMSSP-OPCHQIGMSA-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 = 50250033   
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))		BDBM50250033
PNG
(CHEMBL525419 | [Ala7]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=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)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/C202H329N63O52S/c1-18-109(12)162(262-156(277)99-229-170(289)147(95-157(278)279)256-193(312)149(100-266)259-168(287)124(210)93-119-97-223-103-230-119)198(317)258-141(88-114-40-20-19-21-41-114)185(304)234-111(14)165(284)249-148(96-158(280)281)191(310)261-151(102-268)194(313)254-145(92-118-59-67-123(272)68-60-118)189(308)260-150(101-267)192(311)243-134(51-38-83-226-201(219)220)180(299)252-143(90-116-55-63-121(270)64-56-116)187(306)242-132(49-36-81-224-199(215)216)176(295)237-127(44-24-31-76-205)173(292)245-137(70-72-153(212)274)182(301)246-138(73-85-318-17)171(290)232-113(16)167(286)263-159(106(6)7)195(314)247-130(47-27-34-79-208)175(294)238-129(46-26-33-78-207)177(296)253-144(91-117-57-65-122(271)66-58-117)188(307)250-140(87-105(4)5)184(303)233-110(13)164(283)231-112(15)166(285)264-160(107(8)9)197(316)257-139(86-104(2)3)169(288)228-98-155(276)235-126(43-23-30-75-204)172(291)239-133(50-37-82-225-200(217)218)179(298)251-142(89-115-53-61-120(269)62-54-115)186(305)241-128(45-25-32-77-206)174(293)244-136(69-71-152(211)273)181(300)240-135(52-39-84-227-202(221)222)183(302)265-161(108(10)11)196(315)248-131(48-28-35-80-209)178(297)255-146(94-154(213)275)190(309)236-125(163(214)282)42-22-29-74-203/h19-21,40-41,53-68,97,103-113,124-151,159-162,266-272H,18,22-39,42-52,69-96,98-102,203-210H2,1-17H3,(H2,211,273)(H2,212,274)(H2,213,275)(H2,214,282)(H,223,230)(H,228,288)(H,229,289)(H,231,283)(H,232,290)(H,233,303)(H,234,304)(H,235,276)(H,236,309)(H,237,295)(H,238,294)(H,239,291)(H,240,300)(H,241,305)(H,242,306)(H,243,311)(H,244,293)(H,245,292)(H,246,301)(H,247,314)(H,248,315)(H,249,284)(H,250,307)(H,251,298)(H,252,299)(H,253,296)(H,254,313)(H,255,297)(H,256,312)(H,257,316)(H,258,317)(H,259,287)(H,260,308)(H,261,310)(H,262,277)(H,263,286)(H,264,285)(H,265,302)(H,278,279)(H,280,281)(H4,215,216,224)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)/t109-,110-,111-,112-,113-,124-,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-,159-,160-,161-,162-/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 4n/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))		BDBM50250033
PNG
(CHEMBL525419 | [Ala7]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=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)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/C202H329N63O52S/c1-18-109(12)162(262-156(277)99-229-170(289)147(95-157(278)279)256-193(312)149(100-266)259-168(287)124(210)93-119-97-223-103-230-119)198(317)258-141(88-114-40-20-19-21-41-114)185(304)234-111(14)165(284)249-148(96-158(280)281)191(310)261-151(102-268)194(313)254-145(92-118-59-67-123(272)68-60-118)189(308)260-150(101-267)192(311)243-134(51-38-83-226-201(219)220)180(299)252-143(90-116-55-63-121(270)64-56-116)187(306)242-132(49-36-81-224-199(215)216)176(295)237-127(44-24-31-76-205)173(292)245-137(70-72-153(212)274)182(301)246-138(73-85-318-17)171(290)232-113(16)167(286)263-159(106(6)7)195(314)247-130(47-27-34-79-208)175(294)238-129(46-26-33-78-207)177(296)253-144(91-117-57-65-122(271)66-58-117)188(307)250-140(87-105(4)5)184(303)233-110(13)164(283)231-112(15)166(285)264-160(107(8)9)197(316)257-139(86-104(2)3)169(288)228-98-155(276)235-126(43-23-30-75-204)172(291)239-133(50-37-82-225-200(217)218)179(298)251-142(89-115-53-61-120(269)62-54-115)186(305)241-128(45-25-32-77-206)174(293)244-136(69-71-152(211)273)181(300)240-135(52-39-84-227-202(221)222)183(302)265-161(108(10)11)196(315)248-131(48-28-35-80-209)178(297)255-146(94-154(213)275)190(309)236-125(163(214)282)42-22-29-74-203/h19-21,40-41,53-68,97,103-113,124-151,159-162,266-272H,18,22-39,42-52,69-96,98-102,203-210H2,1-17H3,(H2,211,273)(H2,212,274)(H2,213,275)(H2,214,282)(H,223,230)(H,228,288)(H,229,289)(H,231,283)(H,232,290)(H,233,303)(H,234,304)(H,235,276)(H,236,309)(H,237,295)(H,238,294)(H,239,291)(H,240,300)(H,241,305)(H,242,306)(H,243,311)(H,244,293)(H,245,292)(H,246,301)(H,247,314)(H,248,315)(H,249,284)(H,250,307)(H,251,298)(H,252,299)(H,253,296)(H,254,313)(H,255,297)(H,256,312)(H,257,316)(H,258,317)(H,259,287)(H,260,308)(H,261,310)(H,262,277)(H,263,286)(H,264,285)(H,265,302)(H,278,279)(H,280,281)(H4,215,216,224)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)/t109-,110-,111-,112-,113-,124-,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-,159-,160-,161-,162-/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 0.800n/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