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BDBM82452 [Arg2]PACAP(1-38)

SMILES: CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(N)=N)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=HBXUWOIPKBTJMH-SZSINJJGSA-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 = 82452   
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)
BDBM82452
PNG
([Arg2]PACAP(1-38))
Show SMILES CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(N)=N)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/C205H345N69O52S/c1-18-110(12)162(270-156(286)101-238-170(297)148(97-157(287)288)265-177(304)127(48-26-35-82-231-200(218)219)245-168(295)124(213)95-119-99-230-104-239-119)198(325)258-133(49-27-36-83-232-201(220)221)185(312)274-163(114(16)277)199(326)267-149(98-158(289)290)192(319)269-151(103-276)194(321)263-146(94-118-60-68-123(281)69-61-118)190(317)268-150(102-275)193(320)252-136(52-39-86-235-204(226)227)181(308)261-144(92-116-56-64-121(279)65-57-116)188(315)251-134(50-37-84-233-202(222)223)176(303)246-128(43-21-30-77-208)173(300)254-139(71-73-153(215)283)183(310)255-140(74-88-327-17)171(298)241-113(15)167(294)271-159(107(6)7)195(322)256-131(46-24-33-80-211)175(302)247-130(45-23-32-79-210)178(305)262-145(93-117-58-66-122(280)67-59-117)189(316)259-142(90-106(4)5)186(313)242-111(13)165(292)240-112(14)166(293)272-160(108(8)9)197(324)266-141(89-105(2)3)169(296)237-100-155(285)243-126(42-20-29-76-207)172(299)248-135(51-38-85-234-203(224)225)180(307)260-143(91-115-54-62-120(278)63-55-115)187(314)250-129(44-22-31-78-209)174(301)253-138(70-72-152(214)282)182(309)249-137(53-40-87-236-205(228)229)184(311)273-161(109(10)11)196(323)257-132(47-25-34-81-212)179(306)264-147(96-154(216)284)191(318)244-125(164(217)291)41-19-28-75-206/h54-69,99,104-114,124-151,159-163,275-281H,18-53,70-98,100-103,206-213H2,1-17H3,(H2,214,282)(H2,215,283)(H2,216,284)(H2,217,291)(H,230,239)(H,237,296)(H,238,297)(H,240,292)(H,241,298)(H,242,313)(H,243,285)(H,244,318)(H,245,295)(H,246,303)(H,247,302)(H,248,299)(H,249,309)(H,250,314)(H,251,315)(H,252,320)(H,253,301)(H,254,300)(H,255,310)(H,256,322)(H,257,323)(H,258,325)(H,259,316)(H,260,307)(H,261,308)(H,262,305)(H,263,321)(H,264,306)(H,265,304)(H,266,324)(H,267,326)(H,268,317)(H,269,319)(H,270,286)(H,271,294)(H,272,293)(H,273,311)(H,274,312)(H,287,288)(H,289,290)(H4,218,219,231)(H4,220,221,232)(H4,222,223,233)(H4,224,225,234)(H4,226,227,235)(H4,228,229,236)/t110?,111-,112-,113-,114+,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
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
10n/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