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BDBM50250077 CHEMBL503123::[Nal6]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](Cc1cccc2ccccc12)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=WQEVKNHXFQPPOA-XEAYIVDLSA-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 = 50250077   
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))		BDBM50250077
PNG
(CHEMBL503123 | [Nal6]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](Cc1cccc2ccccc12)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/C207H333N63O53S/c1-18-111(12)166(266-160(283)101-234-174(294)151(97-161(284)285)259-197(317)153(102-271)263-172(292)128(215)95-122-99-228-105-235-122)202(322)261-149(94-121-42-35-41-120-40-19-20-43-127(120)121)195(315)270-167(115(16)274)203(323)262-152(98-162(286)287)194(314)265-155(104-273)198(318)257-148(93-119-61-69-126(278)70-62-119)192(312)264-154(103-272)196(316)247-138(53-38-85-231-206(224)225)184(304)255-146(91-117-57-65-124(276)66-58-117)190(310)246-136(51-36-83-229-204(220)221)180(300)241-131(46-23-30-78-210)177(297)249-141(72-74-157(217)280)186(306)250-142(75-87-324-17)175(295)237-114(15)171(291)267-163(108(6)7)199(319)251-134(49-26-33-81-213)179(299)242-133(48-25-32-80-212)181(301)256-147(92-118-59-67-125(277)68-60-118)191(311)253-144(89-107(4)5)188(308)238-112(13)169(289)236-113(14)170(290)268-164(109(8)9)201(321)260-143(88-106(2)3)173(293)233-100-159(282)239-130(45-22-29-77-209)176(296)243-137(52-37-84-230-205(222)223)183(303)254-145(90-116-55-63-123(275)64-56-116)189(309)245-132(47-24-31-79-211)178(298)248-140(71-73-156(216)279)185(305)244-139(54-39-86-232-207(226)227)187(307)269-165(110(10)11)200(320)252-135(50-27-34-82-214)182(302)258-150(96-158(218)281)193(313)240-129(168(219)288)44-21-28-76-208/h19-20,35,40-43,55-70,99,105-115,128-155,163-167,271-278H,18,21-34,36-39,44-54,71-98,100-104,208-215H2,1-17H3,(H2,216,279)(H2,217,280)(H2,218,281)(H2,219,288)(H,228,235)(H,233,293)(H,234,294)(H,236,289)(H,237,295)(H,238,308)(H,239,282)(H,240,313)(H,241,300)(H,242,299)(H,243,296)(H,244,305)(H,245,309)(H,246,310)(H,247,316)(H,248,298)(H,249,297)(H,250,306)(H,251,319)(H,252,320)(H,253,311)(H,254,303)(H,255,304)(H,256,301)(H,257,318)(H,258,302)(H,259,317)(H,260,321)(H,261,322)(H,262,323)(H,263,292)(H,264,312)(H,265,314)(H,266,283)(H,267,291)(H,268,290)(H,269,307)(H,270,315)(H,284,285)(H,286,287)(H4,220,221,229)(H4,222,223,230)(H4,224,225,231)(H4,226,227,232)/t111-,112-,113-,114-,115+,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-,154-,155-,163-,164-,165-,166-,167-/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 5n/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))		BDBM50250077
PNG
(CHEMBL503123 | [Nal6]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](Cc1cccc2ccccc12)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/C207H333N63O53S/c1-18-111(12)166(266-160(283)101-234-174(294)151(97-161(284)285)259-197(317)153(102-271)263-172(292)128(215)95-122-99-228-105-235-122)202(322)261-149(94-121-42-35-41-120-40-19-20-43-127(120)121)195(315)270-167(115(16)274)203(323)262-152(98-162(286)287)194(314)265-155(104-273)198(318)257-148(93-119-61-69-126(278)70-62-119)192(312)264-154(103-272)196(316)247-138(53-38-85-231-206(224)225)184(304)255-146(91-117-57-65-124(276)66-58-117)190(310)246-136(51-36-83-229-204(220)221)180(300)241-131(46-23-30-78-210)177(297)249-141(72-74-157(217)280)186(306)250-142(75-87-324-17)175(295)237-114(15)171(291)267-163(108(6)7)199(319)251-134(49-26-33-81-213)179(299)242-133(48-25-32-80-212)181(301)256-147(92-118-59-67-125(277)68-60-118)191(311)253-144(89-107(4)5)188(308)238-112(13)169(289)236-113(14)170(290)268-164(109(8)9)201(321)260-143(88-106(2)3)173(293)233-100-159(282)239-130(45-22-29-77-209)176(296)243-137(52-37-84-230-205(222)223)183(303)254-145(90-116-55-63-123(275)64-56-116)189(309)245-132(47-24-31-79-211)178(298)248-140(71-73-156(216)279)185(305)244-139(54-39-86-232-207(226)227)187(307)269-165(110(10)11)200(320)252-135(50-27-34-82-214)182(302)258-150(96-158(218)281)193(313)240-129(168(219)288)44-21-28-76-208/h19-20,35,40-43,55-70,99,105-115,128-155,163-167,271-278H,18,21-34,36-39,44-54,71-98,100-104,208-215H2,1-17H3,(H2,216,279)(H2,217,280)(H2,218,281)(H2,219,288)(H,228,235)(H,233,293)(H,234,294)(H,236,289)(H,237,295)(H,238,308)(H,239,282)(H,240,313)(H,241,300)(H,242,299)(H,243,296)(H,244,305)(H,245,309)(H,246,310)(H,247,316)(H,248,298)(H,249,297)(H,250,306)(H,251,319)(H,252,320)(H,253,311)(H,254,303)(H,255,304)(H,256,301)(H,257,318)(H,258,302)(H,259,317)(H,260,321)(H,261,322)(H,262,323)(H,263,292)(H,264,312)(H,265,314)(H,266,283)(H,267,291)(H,268,290)(H,269,307)(H,270,315)(H,284,285)(H,286,287)(H4,220,221,229)(H4,222,223,230)(H4,224,225,231)(H4,226,227,232)/t111-,112-,113-,114-,115+,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-,154-,155-,163-,164-,165-,166-,167-/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 1.40n/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