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BDBM50250087 CHEMBL499665::[Aib4]PACAP38

SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=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=YDVOYYLDKKIDMW-YCRPHLJHSA-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 = 50250087   
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))		BDBM50250087
PNG
(CHEMBL499665 | [Aib4]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=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/C205H335N63O53S/c1-20-110(12)162(267-200(321)205(17,18)268-194(315)149(98-158(283)284)256-192(313)150(101-269)260-168(289)125(213)95-120-99-226-104-232-120)198(319)258-146(90-115-42-22-21-23-43-115)190(311)266-163(114(16)272)199(320)259-148(97-157(281)282)189(310)262-152(103-271)193(314)254-145(94-119-61-69-124(276)70-62-119)187(308)261-151(102-270)191(312)244-135(53-40-85-229-203(222)223)179(300)252-143(92-117-57-65-122(274)66-58-117)185(306)243-133(51-38-83-227-201(218)219)175(296)238-128(46-26-33-78-208)172(293)246-138(72-74-154(215)278)181(302)247-139(75-87-322-19)170(291)234-113(15)167(288)263-159(107(6)7)195(316)248-131(49-29-36-81-211)174(295)239-130(48-28-35-80-210)176(297)253-144(93-118-59-67-123(275)68-60-118)186(307)250-141(89-106(4)5)183(304)235-111(13)165(286)233-112(14)166(287)264-160(108(8)9)197(318)257-140(88-105(2)3)169(290)231-100-156(280)236-127(45-25-32-77-207)171(292)240-134(52-39-84-228-202(220)221)178(299)251-142(91-116-55-63-121(273)64-56-116)184(305)242-129(47-27-34-79-209)173(294)245-137(71-73-153(214)277)180(301)241-136(54-41-86-230-204(224)225)182(303)265-161(109(10)11)196(317)249-132(50-30-37-82-212)177(298)255-147(96-155(216)279)188(309)237-126(164(217)285)44-24-31-76-206/h21-23,42-43,55-70,99,104-114,125-152,159-163,269-276H,20,24-41,44-54,71-98,100-103,206-213H2,1-19H3,(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,285)(H,226,232)(H,231,290)(H,233,286)(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,248,316)(H,249,317)(H,250,307)(H,251,299)(H,252,300)(H,253,297)(H,254,314)(H,255,298)(H,256,313)(H,257,318)(H,258,319)(H,259,320)(H,260,289)(H,261,308)(H,262,310)(H,263,288)(H,264,287)(H,265,303)(H,266,311)(H,267,321)(H,268,315)(H,281,282)(H,283,284)(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-,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))		BDBM50250087
PNG
(CHEMBL499665 | [Aib4]PACAP38)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=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/C205H335N63O53S/c1-20-110(12)162(267-200(321)205(17,18)268-194(315)149(98-158(283)284)256-192(313)150(101-269)260-168(289)125(213)95-120-99-226-104-232-120)198(319)258-146(90-115-42-22-21-23-43-115)190(311)266-163(114(16)272)199(320)259-148(97-157(281)282)189(310)262-152(103-271)193(314)254-145(94-119-61-69-124(276)70-62-119)187(308)261-151(102-270)191(312)244-135(53-40-85-229-203(222)223)179(300)252-143(92-117-57-65-122(274)66-58-117)185(306)243-133(51-38-83-227-201(218)219)175(296)238-128(46-26-33-78-208)172(293)246-138(72-74-154(215)278)181(302)247-139(75-87-322-19)170(291)234-113(15)167(288)263-159(107(6)7)195(316)248-131(49-29-36-81-211)174(295)239-130(48-28-35-80-210)176(297)253-144(93-118-59-67-123(275)68-60-118)186(307)250-141(89-106(4)5)183(304)235-111(13)165(286)233-112(14)166(287)264-160(108(8)9)197(318)257-140(88-105(2)3)169(290)231-100-156(280)236-127(45-25-32-77-207)171(292)240-134(52-39-84-228-202(220)221)178(299)251-142(91-116-55-63-121(273)64-56-116)184(305)242-129(47-27-34-79-209)173(294)245-137(71-73-153(214)277)180(301)241-136(54-41-86-230-204(224)225)182(303)265-161(109(10)11)196(317)249-132(50-30-37-82-212)177(298)255-147(96-155(216)279)188(309)237-126(164(217)285)44-24-31-76-206/h21-23,42-43,55-70,99,104-114,125-152,159-163,269-276H,20,24-41,44-54,71-98,100-103,206-213H2,1-19H3,(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,285)(H,226,232)(H,231,290)(H,233,286)(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,248,316)(H,249,317)(H,250,307)(H,251,299)(H,252,300)(H,253,297)(H,254,314)(H,255,298)(H,256,313)(H,257,318)(H,258,319)(H,259,320)(H,260,289)(H,261,308)(H,262,310)(H,263,288)(H,264,287)(H,265,303)(H,266,311)(H,267,321)(H,268,315)(H,281,282)(H,283,284)(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-,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 3.30n/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