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BDBM82447 [DAla2]PACAP(1-38)

SMILES: CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)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=BZXOLWRDGZPSOS-KUVMNTBMSA-N

Data: 1 KI

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 1 hit for monomerid = 82447   
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
PACAP


(RAT)
BDBM82447
PNG
([DAla2]PACAP(1-38))
Show SMILES CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)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/C203H331N63O52S/c1-19-109(12)162(262-156(278)100-230-171(290)148(96-157(279)280)250-166(285)111(14)233-169(288)125(211)94-120-98-224-103-231-120)198(317)258-146(89-115-41-21-20-22-42-115)192(311)266-163(114(17)269)199(318)259-149(97-158(281)282)191(310)261-151(102-268)194(313)255-145(93-119-60-68-124(273)69-61-119)189(308)260-150(101-267)193(312)244-135(52-39-84-227-202(220)221)181(300)253-143(91-117-56-64-122(271)65-57-117)187(306)243-133(50-37-82-225-200(216)217)177(296)238-128(45-25-32-77-206)174(293)246-138(71-73-153(213)275)183(302)247-139(74-86-319-18)172(291)234-113(16)168(287)263-159(106(6)7)195(314)248-131(48-28-35-80-209)176(295)239-130(47-27-34-79-208)178(297)254-144(92-118-58-66-123(272)67-59-118)188(307)251-141(88-105(4)5)185(304)235-110(13)165(284)232-112(15)167(286)264-160(107(8)9)197(316)257-140(87-104(2)3)170(289)229-99-155(277)236-127(44-24-31-76-205)173(292)240-134(51-38-83-226-201(218)219)180(299)252-142(90-116-54-62-121(270)63-55-116)186(305)242-129(46-26-33-78-207)175(294)245-137(70-72-152(212)274)182(301)241-136(53-40-85-228-203(222)223)184(303)265-161(108(10)11)196(315)249-132(49-29-36-81-210)179(298)256-147(95-154(214)276)190(309)237-126(164(215)283)43-23-30-75-204/h20-22,41-42,54-69,98,103-114,125-151,159-163,267-273H,19,23-40,43-53,70-97,99-102,204-211H2,1-18H3,(H2,212,274)(H2,213,275)(H2,214,276)(H2,215,283)(H,224,231)(H,229,289)(H,230,290)(H,232,284)(H,233,288)(H,234,291)(H,235,304)(H,236,277)(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,248,314)(H,249,315)(H,250,285)(H,251,307)(H,252,299)(H,253,300)(H,254,297)(H,255,313)(H,256,298)(H,257,316)(H,258,317)(H,259,318)(H,260,308)(H,261,310)(H,262,278)(H,263,287)(H,264,286)(H,265,303)(H,266,311)(H,279,280)(H,281,282)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)(H4,222,223,228)/t109?,110-,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-,159-,160-,161-,162-,163-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

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



Université Libre de Bruxelles

Curated by PDSP Ki Database




Neuropharmacology 33: 1189-95 (1994)


Article DOI: 10.1016/s0028-3908(05)80009-7
BindingDB Entry DOI: 10.7270/Q2251GP3
More data for this
Ligand-Target Pair