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BDBM50250073 CHEMBL526360::[Tyr6]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](Cc1ccc(O)cc1)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=SCEWHRLRPQTWSG-YRRXLLIZSA-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 = 50250073   
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))		BDBM50250073
PNG
(CHEMBL526360 | [Tyr6]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](Cc1ccc(O)cc1)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/C203H331N63O54S/c1-18-108(12)162(262-156(280)98-230-170(291)147(94-157(281)282)255-193(314)149(99-267)259-168(289)124(211)92-118-96-224-102-231-118)198(319)257-145(91-117-56-66-123(275)67-57-117)191(312)266-163(112(16)270)199(320)258-148(95-158(283)284)190(311)261-151(101-269)194(315)253-144(90-116-54-64-122(274)65-55-116)188(309)260-150(100-268)192(313)243-134(46-35-82-227-202(220)221)180(301)251-142(88-114-50-60-120(272)61-51-114)186(307)242-132(44-33-80-225-200(216)217)176(297)237-127(39-21-28-75-206)173(294)245-137(69-71-153(213)277)182(303)246-138(72-84-321-17)171(292)233-111(15)167(288)263-159(105(6)7)195(316)247-130(42-24-31-78-209)175(296)238-129(41-23-30-77-208)177(298)252-143(89-115-52-62-121(273)63-53-115)187(308)249-140(86-104(4)5)184(305)234-109(13)165(286)232-110(14)166(287)264-160(106(8)9)197(318)256-139(85-103(2)3)169(290)229-97-155(279)235-126(38-20-27-74-205)172(293)239-133(45-34-81-226-201(218)219)179(300)250-141(87-113-48-58-119(271)59-49-113)185(306)241-128(40-22-29-76-207)174(295)244-136(68-70-152(212)276)181(302)240-135(47-36-83-228-203(222)223)183(304)265-161(107(10)11)196(317)248-131(43-25-32-79-210)178(299)254-146(93-154(214)278)189(310)236-125(164(215)285)37-19-26-73-204/h48-67,96,102-112,124-151,159-163,267-275H,18-47,68-95,97-101,204-211H2,1-17H3,(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,285)(H,224,231)(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)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)(H4,222,223,228)/t108-,109-,110-,111-,112+,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-,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 6.70n/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))		BDBM50250073
PNG
(CHEMBL526360 | [Tyr6]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](Cc1ccc(O)cc1)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/C203H331N63O54S/c1-18-108(12)162(262-156(280)98-230-170(291)147(94-157(281)282)255-193(314)149(99-267)259-168(289)124(211)92-118-96-224-102-231-118)198(319)257-145(91-117-56-66-123(275)67-57-117)191(312)266-163(112(16)270)199(320)258-148(95-158(283)284)190(311)261-151(101-269)194(315)253-144(90-116-54-64-122(274)65-55-116)188(309)260-150(100-268)192(313)243-134(46-35-82-227-202(220)221)180(301)251-142(88-114-50-60-120(272)61-51-114)186(307)242-132(44-33-80-225-200(216)217)176(297)237-127(39-21-28-75-206)173(294)245-137(69-71-153(213)277)182(303)246-138(72-84-321-17)171(292)233-111(15)167(288)263-159(105(6)7)195(316)247-130(42-24-31-78-209)175(296)238-129(41-23-30-77-208)177(298)252-143(89-115-52-62-121(273)63-53-115)187(308)249-140(86-104(4)5)184(305)234-109(13)165(286)232-110(14)166(287)264-160(106(8)9)197(318)256-139(85-103(2)3)169(290)229-97-155(279)235-126(38-20-27-74-205)172(293)239-133(45-34-81-226-201(218)219)179(300)250-141(87-113-48-58-119(271)59-49-113)185(306)241-128(40-22-29-76-207)174(295)244-136(68-70-152(212)276)181(302)240-135(47-36-83-228-203(222)223)183(304)265-161(107(10)11)196(317)248-131(43-25-32-79-210)178(299)254-146(93-154(214)278)189(310)236-125(164(215)285)37-19-26-73-204/h48-67,96,102-112,124-151,159-163,267-275H,18-47,68-95,97-101,204-211H2,1-17H3,(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,285)(H,224,231)(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)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)(H4,222,223,228)/t108-,109-,110-,111-,112+,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-,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 2.70n/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