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BDBM50250065 CHEMBL502352::[Asn3]PACAP38

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=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=LTUGWGOWHDGIIG-XXFCQBPRSA-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 = 50250065   
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))		BDBM50250065
PNG
(CHEMBL502352 | [Asn3]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=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/C203H332N64O52S/c1-18-109(12)162(263-157(281)99-231-170(290)146(94-154(214)278)255-193(313)149(100-268)260-168(288)124(211)93-119-97-225-103-232-119)198(318)258-145(88-114-40-20-19-21-41-114)191(311)267-163(113(16)271)199(319)259-148(96-158(282)283)190(310)262-151(102-270)194(314)254-144(92-118-59-67-123(275)68-60-118)188(308)261-150(101-269)192(312)244-134(51-38-83-228-202(221)222)180(300)252-142(90-116-55-63-121(273)64-56-116)186(306)243-132(49-36-81-226-200(217)218)176(296)238-127(44-24-31-76-206)173(293)246-137(70-72-153(213)277)182(302)247-138(73-85-320-17)171(291)234-112(15)167(287)264-159(106(6)7)195(315)248-130(47-27-34-79-209)175(295)239-129(46-26-33-78-208)177(297)253-143(91-117-57-65-122(274)66-58-117)187(307)250-140(87-105(4)5)184(304)235-110(13)165(285)233-111(14)166(286)265-160(107(8)9)197(317)257-139(86-104(2)3)169(289)230-98-156(280)236-126(43-23-30-75-205)172(292)240-133(50-37-82-227-201(219)220)179(299)251-141(89-115-53-61-120(272)62-54-115)185(305)242-128(45-25-32-77-207)174(294)245-136(69-71-152(212)276)181(301)241-135(52-39-84-229-203(223)224)183(303)266-161(108(10)11)196(316)249-131(48-28-35-80-210)178(298)256-147(95-155(215)279)189(309)237-125(164(216)284)42-22-29-74-204/h19-21,40-41,53-68,97,103-113,124-151,159-163,268-275H,18,22-39,42-52,69-96,98-102,204-211H2,1-17H3,(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,279)(H2,216,284)(H,225,232)(H,230,289)(H,231,290)(H,233,285)(H,234,291)(H,235,304)(H,236,280)(H,237,309)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,305)(H,243,306)(H,244,312)(H,245,294)(H,246,293)(H,247,302)(H,248,315)(H,249,316)(H,250,307)(H,251,299)(H,252,300)(H,253,297)(H,254,314)(H,255,313)(H,256,298)(H,257,317)(H,258,318)(H,259,319)(H,260,288)(H,261,308)(H,262,310)(H,263,281)(H,264,287)(H,265,286)(H,266,303)(H,267,311)(H,282,283)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/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-,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 9.20n/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))		BDBM50250065
PNG
(CHEMBL502352 | [Asn3]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=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/C203H332N64O52S/c1-18-109(12)162(263-157(281)99-231-170(290)146(94-154(214)278)255-193(313)149(100-268)260-168(288)124(211)93-119-97-225-103-232-119)198(318)258-145(88-114-40-20-19-21-41-114)191(311)267-163(113(16)271)199(319)259-148(96-158(282)283)190(310)262-151(102-270)194(314)254-144(92-118-59-67-123(275)68-60-118)188(308)261-150(101-269)192(312)244-134(51-38-83-228-202(221)222)180(300)252-142(90-116-55-63-121(273)64-56-116)186(306)243-132(49-36-81-226-200(217)218)176(296)238-127(44-24-31-76-206)173(293)246-137(70-72-153(213)277)182(302)247-138(73-85-320-17)171(291)234-112(15)167(287)264-159(106(6)7)195(315)248-130(47-27-34-79-209)175(295)239-129(46-26-33-78-208)177(297)253-143(91-117-57-65-122(274)66-58-117)187(307)250-140(87-105(4)5)184(304)235-110(13)165(285)233-111(14)166(286)265-160(107(8)9)197(317)257-139(86-104(2)3)169(289)230-98-156(280)236-126(43-23-30-75-205)172(292)240-133(50-37-82-227-201(219)220)179(299)251-141(89-115-53-61-120(272)62-54-115)185(305)242-128(45-25-32-77-207)174(294)245-136(69-71-152(212)276)181(301)241-135(52-39-84-229-203(223)224)183(303)266-161(108(10)11)196(316)249-131(48-28-35-80-210)178(298)256-147(95-155(215)279)189(309)237-125(164(216)284)42-22-29-74-204/h19-21,40-41,53-68,97,103-113,124-151,159-163,268-275H,18,22-39,42-52,69-96,98-102,204-211H2,1-17H3,(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,279)(H2,216,284)(H,225,232)(H,230,289)(H,231,290)(H,233,285)(H,234,291)(H,235,304)(H,236,280)(H,237,309)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,305)(H,243,306)(H,244,312)(H,245,294)(H,246,293)(H,247,302)(H,248,315)(H,249,316)(H,250,307)(H,251,299)(H,252,300)(H,253,297)(H,254,314)(H,255,313)(H,256,298)(H,257,317)(H,258,318)(H,259,319)(H,260,288)(H,261,308)(H,262,310)(H,263,281)(H,264,287)(H,265,286)(H,266,303)(H,267,311)(H,282,283)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/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-,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 52.2n/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