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BDBM50250081 CHEMBL499507::[Hyp2]PACAP38

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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=XWWFJVYCOLFCPK-VKTLHNBESA-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 = 50250081   
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))		BDBM50250081
PNG
(CHEMBL499507 | [Hyp2]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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/C205H333N63O53S/c1-18-110(12)164(263-158(281)100-232-171(291)149(96-159(282)283)257-195(315)153-94-125(276)101-268(153)201(321)126(213)93-120-98-226-104-233-120)199(319)259-147(88-115-40-20-19-21-41-115)192(312)267-165(114(16)271)200(320)260-150(97-160(284)285)191(311)262-152(103-270)194(314)255-146(92-119-59-67-124(275)68-60-119)189(309)261-151(102-269)193(313)245-136(51-38-83-229-204(222)223)181(301)253-144(90-117-55-63-122(273)64-56-117)187(307)244-134(49-36-81-227-202(218)219)177(297)239-129(44-24-31-76-208)174(294)247-139(70-72-155(215)278)183(303)248-140(73-85-322-17)172(292)235-113(15)169(289)264-161(107(6)7)196(316)249-132(47-27-34-79-211)176(296)240-131(46-26-33-78-210)178(298)254-145(91-118-57-65-123(274)66-58-118)188(308)251-142(87-106(4)5)185(305)236-111(13)167(287)234-112(14)168(288)265-162(108(8)9)198(318)258-141(86-105(2)3)170(290)231-99-157(280)237-128(43-23-30-75-207)173(293)241-135(50-37-82-228-203(220)221)180(300)252-143(89-116-53-61-121(272)62-54-116)186(306)243-130(45-25-32-77-209)175(295)246-138(69-71-154(214)277)182(302)242-137(52-39-84-230-205(224)225)184(304)266-163(109(10)11)197(317)250-133(48-28-35-80-212)179(299)256-148(95-156(216)279)190(310)238-127(166(217)286)42-22-29-74-206/h19-21,40-41,53-68,98,104-114,125-153,161-165,269-276H,18,22-39,42-52,69-97,99-103,206-213H2,1-17H3,(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,286)(H,226,233)(H,231,290)(H,232,291)(H,234,287)(H,235,292)(H,236,305)(H,237,280)(H,238,310)(H,239,297)(H,240,296)(H,241,293)(H,242,302)(H,243,306)(H,244,307)(H,245,313)(H,246,295)(H,247,294)(H,248,303)(H,249,316)(H,250,317)(H,251,308)(H,252,300)(H,253,301)(H,254,298)(H,255,314)(H,256,299)(H,257,315)(H,258,318)(H,259,319)(H,260,320)(H,261,309)(H,262,311)(H,263,281)(H,264,289)(H,265,288)(H,266,304)(H,267,312)(H,282,283)(H,284,285)(H4,218,219,227)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230)/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-,153-,161-,162-,163-,164-,165-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 8.60n/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))		BDBM50250081
PNG
(CHEMBL499507 | [Hyp2]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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/C205H333N63O53S/c1-18-110(12)164(263-158(281)100-232-171(291)149(96-159(282)283)257-195(315)153-94-125(276)101-268(153)201(321)126(213)93-120-98-226-104-233-120)199(319)259-147(88-115-40-20-19-21-41-115)192(312)267-165(114(16)271)200(320)260-150(97-160(284)285)191(311)262-152(103-270)194(314)255-146(92-119-59-67-124(275)68-60-119)189(309)261-151(102-269)193(313)245-136(51-38-83-229-204(222)223)181(301)253-144(90-117-55-63-122(273)64-56-117)187(307)244-134(49-36-81-227-202(218)219)177(297)239-129(44-24-31-76-208)174(294)247-139(70-72-155(215)278)183(303)248-140(73-85-322-17)172(292)235-113(15)169(289)264-161(107(6)7)196(316)249-132(47-27-34-79-211)176(296)240-131(46-26-33-78-210)178(298)254-145(91-118-57-65-123(274)66-58-118)188(308)251-142(87-106(4)5)185(305)236-111(13)167(287)234-112(14)168(288)265-162(108(8)9)198(318)258-141(86-105(2)3)170(290)231-99-157(280)237-128(43-23-30-75-207)173(293)241-135(50-37-82-228-203(220)221)180(300)252-143(89-116-53-61-121(272)62-54-116)186(306)243-130(45-25-32-77-209)175(295)246-138(69-71-154(214)277)182(302)242-137(52-39-84-230-205(224)225)184(304)266-163(109(10)11)197(317)250-133(48-28-35-80-212)179(299)256-148(95-156(216)279)190(310)238-127(166(217)286)42-22-29-74-206/h19-21,40-41,53-68,98,104-114,125-153,161-165,269-276H,18,22-39,42-52,69-97,99-103,206-213H2,1-17H3,(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,286)(H,226,233)(H,231,290)(H,232,291)(H,234,287)(H,235,292)(H,236,305)(H,237,280)(H,238,310)(H,239,297)(H,240,296)(H,241,293)(H,242,302)(H,243,306)(H,244,307)(H,245,313)(H,246,295)(H,247,294)(H,248,303)(H,249,316)(H,250,317)(H,251,308)(H,252,300)(H,253,301)(H,254,298)(H,255,314)(H,256,299)(H,257,315)(H,258,318)(H,259,319)(H,260,320)(H,261,309)(H,262,311)(H,263,281)(H,264,289)(H,265,288)(H,266,304)(H,267,312)(H,282,283)(H,284,285)(H4,218,219,227)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230)/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-,153-,161-,162-,163-,164-,165-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 0.700n/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