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BDBM50250051 CHEMBL524319::[Sar4]PACAP38

SMILES: CC[C@H](C)[C@H](NC(=O)CN(C)C(=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=AERANLTXLLTNTQ-RTJRHOEESA-N

Data: 1 IC50  1 Kd

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 = 50250051   
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))		BDBM50250051
PNG
(CHEMBL524319 | [Sar4]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN(C)C(=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/c1-19-110(12)163(262-157(280)100-267(17)200(320)149(97-159(283)284)258-194(314)150(101-268)259-169(289)125(212)94-120-98-225-104-231-120)198(318)256-146(89-115-41-21-20-22-42-115)191(311)266-164(114(16)271)199(319)257-148(96-158(281)282)190(310)261-152(103-270)193(313)253-145(93-119-60-68-124(275)69-61-119)188(308)260-151(102-269)192(312)243-135(52-39-84-228-203(221)222)180(300)251-143(91-117-56-64-122(273)65-57-117)186(306)242-133(50-37-82-226-201(217)218)176(296)237-128(45-25-32-77-207)173(293)245-138(71-73-154(214)277)182(302)246-139(74-86-321-18)171(291)233-113(15)168(288)263-160(107(6)7)195(315)247-131(48-28-35-80-210)175(295)238-130(47-27-34-79-209)177(297)252-144(92-118-58-66-123(274)67-59-118)187(307)249-141(88-106(4)5)184(304)234-111(13)166(286)232-112(14)167(287)264-161(108(8)9)197(317)255-140(87-105(2)3)170(290)230-99-156(279)235-127(44-24-31-76-206)172(292)239-134(51-38-83-227-202(219)220)179(299)250-142(90-116-54-62-121(272)63-55-116)185(305)241-129(46-26-33-78-208)174(294)244-137(70-72-153(213)276)181(301)240-136(53-40-85-229-204(223)224)183(303)265-162(109(10)11)196(316)248-132(49-29-36-81-211)178(298)254-147(95-155(215)278)189(309)236-126(165(216)285)43-23-30-75-205/h20-22,41-42,54-69,98,104-114,125-152,160-164,268-275H,19,23-40,43-53,70-97,99-103,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,225,231)(H,230,290)(H,232,286)(H,233,291)(H,234,304)(H,235,279)(H,236,309)(H,237,296)(H,238,295)(H,239,292)(H,240,301)(H,241,305)(H,242,306)(H,243,312)(H,244,294)(H,245,293)(H,246,302)(H,247,315)(H,248,316)(H,249,307)(H,250,299)(H,251,300)(H,252,297)(H,253,313)(H,254,298)(H,255,317)(H,256,318)(H,257,319)(H,258,314)(H,259,289)(H,260,308)(H,261,310)(H,262,280)(H,263,288)(H,264,287)(H,265,303)(H,266,311)(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/a 4.07n/an/an/an/an/a



Institut National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as reduction in PACAP38-induced calcium mobilization by FLIPR ...

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))		BDBM50250051
PNG
(CHEMBL524319 | [Sar4]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN(C)C(=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/c1-19-110(12)163(262-157(280)100-267(17)200(320)149(97-159(283)284)258-194(314)150(101-268)259-169(289)125(212)94-120-98-225-104-231-120)198(318)256-146(89-115-41-21-20-22-42-115)191(311)266-164(114(16)271)199(319)257-148(96-158(281)282)190(310)261-152(103-270)193(313)253-145(93-119-60-68-124(275)69-61-119)188(308)260-151(102-269)192(312)243-135(52-39-84-228-203(221)222)180(300)251-143(91-117-56-64-122(273)65-57-117)186(306)242-133(50-37-82-226-201(217)218)176(296)237-128(45-25-32-77-207)173(293)245-138(71-73-154(214)277)182(302)246-139(74-86-321-18)171(291)233-113(15)168(288)263-160(107(6)7)195(315)247-131(48-28-35-80-210)175(295)238-130(47-27-34-79-209)177(297)252-144(92-118-58-66-123(274)67-59-118)187(307)249-141(88-106(4)5)184(304)234-111(13)166(286)232-112(14)167(287)264-161(108(8)9)197(317)255-140(87-105(2)3)170(290)230-99-156(279)235-127(44-24-31-76-206)172(292)239-134(51-38-83-227-202(219)220)179(299)250-142(90-116-54-62-121(272)63-55-116)185(305)241-129(46-26-33-78-208)174(294)244-137(70-72-153(213)276)181(301)240-136(53-40-85-229-204(223)224)183(303)265-162(109(10)11)196(316)248-132(49-29-36-81-211)178(298)254-147(95-155(215)278)189(309)236-126(165(216)285)43-23-30-75-205/h20-22,41-42,54-69,98,104-114,125-152,160-164,268-275H,19,23-40,43-53,70-97,99-103,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,225,231)(H,230,290)(H,232,286)(H,233,291)(H,234,304)(H,235,279)(H,236,309)(H,237,296)(H,238,295)(H,239,292)(H,240,301)(H,241,305)(H,242,306)(H,243,312)(H,244,294)(H,245,293)(H,246,302)(H,247,315)(H,248,316)(H,249,307)(H,250,299)(H,251,300)(H,252,297)(H,253,313)(H,254,298)(H,255,317)(H,256,318)(H,257,319)(H,258,314)(H,259,289)(H,260,308)(H,261,310)(H,262,280)(H,263,288)(H,264,287)(H,265,303)(H,266,311)(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 97n/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