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PubMed code 1327769

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
PACAP


(HUMAN)
BDBM81535
PNG
(CHEMBL525267 | PACAP(6-38))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)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](CCCN=C(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](CCCN=C(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
Show InChI InChI=1S/C182H300N56O45S/c1-95(2)83-128(152(257)207-92-141(249)211-115(40-20-27-72-184)154(259)215-122(47-34-79-204-180(197)198)161(266)226-130(86-105-50-58-109(242)59-51-105)167(272)217-117(42-22-29-74-186)156(261)220-125(66-68-138(191)246)163(268)216-124(49-36-81-206-182(201)202)165(270)237-145(99(9)10)176(281)224-120(45-25-32-77-189)160(265)230-134(90-140(193)248)171(276)212-114(147(194)252)39-19-26-71-183)231-177(282)144(98(7)8)236-149(254)101(12)208-148(253)100(11)210-166(271)129(84-96(3)4)225-169(274)132(88-107-54-62-111(244)63-55-107)228-159(264)118(43-23-30-75-187)214-157(262)119(44-24-31-76-188)223-175(280)143(97(5)6)235-150(255)102(13)209-153(258)127(70-82-284-15)222-164(269)126(67-69-139(192)247)221-155(260)116(41-21-28-73-185)213-158(263)121(46-33-78-203-179(195)196)218-168(273)131(87-106-52-60-110(243)61-53-106)227-162(267)123(48-35-80-205-181(199)200)219-173(278)136(93-239)233-170(275)133(89-108-56-64-112(245)65-57-108)229-174(279)137(94-240)234-172(277)135(91-142(250)251)232-178(283)146(103(14)241)238-151(256)113(190)85-104-37-17-16-18-38-104/h16-18,37-38,50-65,95-103,113-137,143-146,239-245H,19-36,39-49,66-94,183-190H2,1-15H3,(H2,191,246)(H2,192,247)(H2,193,248)(H2,194,252)(H,207,257)(H,208,253)(H,209,258)(H,210,271)(H,211,249)(H,212,276)(H,213,263)(H,214,262)(H,215,259)(H,216,268)(H,217,272)(H,218,273)(H,219,278)(H,220,261)(H,221,260)(H,222,269)(H,223,280)(H,224,281)(H,225,274)(H,226,266)(H,227,267)(H,228,264)(H,229,279)(H,230,265)(H,231,282)(H,232,283)(H,233,275)(H,234,277)(H,235,255)(H,236,254)(H,237,270)(H,238,256)(H,250,251)(H4,195,196,203)(H4,197,198,204)(H4,199,200,205)(H4,201,202,206)/t100-,101-,102-,103+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,143-,144-,145-,146-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
1.5n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81534
PNG
(PACAP(4-38))
Show SMILES CCC(C)[C@H](NC(=O)CN)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](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(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](CCCN=C(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](CCCN=C(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
Show InChI InChI=1S/C190H314N58O47S/c1-18-104(12)152(244-146(259)95-198)185(294)240-138(88-109-40-20-19-21-41-109)179(288)248-153(108(16)251)186(295)241-140(94-148(261)262)178(287)243-142(98-250)181(290)237-137(92-113-59-67-117(255)68-60-113)176(285)242-141(97-249)180(289)227-127(51-38-83-213-189(207)208)168(277)235-135(90-111-55-63-115(253)64-56-111)174(283)226-125(49-36-81-211-187(203)204)164(273)221-120(44-24-31-76-193)161(270)229-130(70-72-144(200)257)170(279)230-131(73-85-296-17)159(268)217-107(15)157(266)245-149(101(6)7)182(291)231-123(47-27-34-79-196)163(272)222-122(46-26-33-78-195)165(274)236-136(91-112-57-65-116(254)66-58-112)175(284)233-133(87-100(4)5)172(281)218-105(13)155(264)216-106(14)156(265)246-150(102(8)9)184(293)239-132(86-99(2)3)158(267)215-96-147(260)219-119(43-23-30-75-192)160(269)223-126(50-37-82-212-188(205)206)167(276)234-134(89-110-53-61-114(252)62-54-110)173(282)225-121(45-25-32-77-194)162(271)228-129(69-71-143(199)256)169(278)224-128(52-39-84-214-190(209)210)171(280)247-151(103(10)11)183(292)232-124(48-28-35-80-197)166(275)238-139(93-145(201)258)177(286)220-118(154(202)263)42-22-29-74-191/h19-21,40-41,53-68,99-108,118-142,149-153,249-255H,18,22-39,42-52,69-98,191-198H2,1-17H3,(H2,199,256)(H2,200,257)(H2,201,258)(H2,202,263)(H,215,267)(H,216,264)(H,217,268)(H,218,281)(H,219,260)(H,220,286)(H,221,273)(H,222,272)(H,223,269)(H,224,278)(H,225,282)(H,226,283)(H,227,289)(H,228,271)(H,229,270)(H,230,279)(H,231,291)(H,232,292)(H,233,284)(H,234,276)(H,235,277)(H,236,274)(H,237,290)(H,238,275)(H,239,293)(H,240,294)(H,241,295)(H,242,285)(H,243,287)(H,244,259)(H,245,266)(H,246,265)(H,247,280)(H,248,288)(H,261,262)(H4,203,204,211)(H4,205,206,212)(H4,207,208,213)(H4,209,210,214)/t104?,105-,106-,107-,108+,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,149-,150-,151-,152-,153-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
5n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81536
PNG
(PACAP(5-38))
Show SMILES CCC(C)[C@H](N)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](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(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](CCCN=C(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](CCCN=C(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
Show InChI InChI=1S/C188H311N57O46S/c1-18-103(12)147(199)180(287)237-137(88-108-40-20-19-21-41-108)177(284)245-151(107(16)248)184(291)239-139(94-146(257)258)176(283)241-141(97-247)179(286)235-136(92-112-59-67-116(252)68-60-112)174(281)240-140(96-246)178(285)225-126(51-38-83-211-187(205)206)166(273)233-134(90-110-55-63-114(250)64-56-110)172(279)224-124(49-36-81-209-185(201)202)162(269)219-119(44-24-31-76-191)159(266)227-129(70-72-143(197)254)168(275)228-130(73-85-292-17)157(264)215-106(15)155(262)242-148(100(6)7)181(288)229-122(47-27-34-79-194)161(268)220-121(46-26-33-78-193)163(270)234-135(91-111-57-65-115(251)66-58-111)173(280)231-132(87-99(4)5)170(277)216-104(13)153(260)214-105(14)154(261)243-149(101(8)9)183(290)238-131(86-98(2)3)156(263)213-95-145(256)217-118(43-23-30-75-190)158(265)221-125(50-37-82-210-186(203)204)165(272)232-133(89-109-53-61-113(249)62-54-109)171(278)223-120(45-25-32-77-192)160(267)226-128(69-71-142(196)253)167(274)222-127(52-39-84-212-188(207)208)169(276)244-150(102(10)11)182(289)230-123(48-28-35-80-195)164(271)236-138(93-144(198)255)175(282)218-117(152(200)259)42-22-29-74-189/h19-21,40-41,53-68,98-107,117-141,147-151,246-252H,18,22-39,42-52,69-97,189-195,199H2,1-17H3,(H2,196,253)(H2,197,254)(H2,198,255)(H2,200,259)(H,213,263)(H,214,260)(H,215,264)(H,216,277)(H,217,256)(H,218,282)(H,219,269)(H,220,268)(H,221,265)(H,222,274)(H,223,278)(H,224,279)(H,225,285)(H,226,267)(H,227,266)(H,228,275)(H,229,288)(H,230,289)(H,231,280)(H,232,272)(H,233,273)(H,234,270)(H,235,286)(H,236,271)(H,237,287)(H,238,290)(H,239,291)(H,240,281)(H,241,283)(H,242,262)(H,243,261)(H,244,276)(H,245,284)(H,257,258)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)(H4,207,208,212)/t103?,104-,105-,106-,107+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,147-,148-,149-,150-,151-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
5n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81528
PNG
(PACAP(7-38))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)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](CCCN=C(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](CCCN=C(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
Show InChI InChI=1S/C173H291N55O44S/c1-89(2)78-120(143(246)198-86-133(239)202-107(35-17-24-67-175)145(248)206-114(42-31-74-195-171(188)189)152(255)217-122(80-98-45-53-102(232)54-46-98)158(261)208-109(37-19-26-69-177)147(250)211-117(61-63-130(181)236)154(257)207-116(44-33-76-197-173(192)193)156(259)228-138(93(9)10)168(271)215-112(40-22-29-72-180)151(254)221-126(84-132(183)238)162(265)203-106(139(185)242)34-16-23-66-174)223-169(272)137(92(7)8)227-141(244)95(12)199-140(243)94(11)201-157(260)121(79-90(3)4)216-160(263)124(82-100-49-57-104(234)58-50-100)219-150(253)110(38-20-27-70-178)205-148(251)111(39-21-28-71-179)214-167(270)136(91(5)6)226-142(245)96(13)200-144(247)119(65-77-273-15)213-155(258)118(62-64-131(182)237)212-146(249)108(36-18-25-68-176)204-149(252)113(41-30-73-194-170(186)187)209-159(262)123(81-99-47-55-103(233)56-48-99)218-153(256)115(43-32-75-196-172(190)191)210-164(267)128(87-229)224-161(264)125(83-101-51-59-105(235)60-52-101)220-165(268)129(88-230)225-163(266)127(85-134(240)241)222-166(269)135(184)97(14)231/h45-60,89-97,106-129,135-138,229-235H,16-44,61-88,174-180,184H2,1-15H3,(H2,181,236)(H2,182,237)(H2,183,238)(H2,185,242)(H,198,246)(H,199,243)(H,200,247)(H,201,260)(H,202,239)(H,203,265)(H,204,252)(H,205,251)(H,206,248)(H,207,257)(H,208,261)(H,209,262)(H,210,267)(H,211,250)(H,212,249)(H,213,258)(H,214,270)(H,215,271)(H,216,263)(H,217,255)(H,218,256)(H,219,253)(H,220,268)(H,221,254)(H,222,269)(H,223,272)(H,224,264)(H,225,266)(H,226,245)(H,227,244)(H,228,259)(H,240,241)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)(H4,192,193,197)/t94-,95-,96-,97+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,135-,136-,137-,138-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
8n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81763
PNG
(PACAP(3-38))
Show SMILES CCC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(O)=O)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](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(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](CCCN=C(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](CCCN=C(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
Show InChI InChI=1S/C194H319N59O50S/c1-18-105(12)155(249-149(265)97-219-161(274)119(202)93-150(266)267)189(302)245-140(88-110-40-20-19-21-41-110)183(296)253-156(109(16)256)190(303)246-142(95-151(268)269)182(295)248-144(99-255)185(298)242-139(92-114-59-67-118(260)68-60-114)180(293)247-143(98-254)184(297)232-129(51-38-83-217-193(211)212)172(285)240-137(90-112-55-63-116(258)64-56-112)178(291)231-127(49-36-81-215-191(207)208)168(281)226-122(44-24-31-76-197)165(278)234-132(70-72-146(204)262)174(287)235-133(73-85-304-17)163(276)222-108(15)160(273)250-152(102(6)7)186(299)236-125(47-27-34-79-200)167(280)227-124(46-26-33-78-199)169(282)241-138(91-113-57-65-117(259)66-58-113)179(292)238-135(87-101(4)5)176(289)223-106(13)158(271)221-107(14)159(272)251-153(103(8)9)188(301)244-134(86-100(2)3)162(275)220-96-148(264)224-121(43-23-30-75-196)164(277)228-128(50-37-82-216-192(209)210)171(284)239-136(89-111-53-61-115(257)62-54-111)177(290)230-123(45-25-32-77-198)166(279)233-131(69-71-145(203)261)173(286)229-130(52-39-84-218-194(213)214)175(288)252-154(104(10)11)187(300)237-126(48-28-35-80-201)170(283)243-141(94-147(205)263)181(294)225-120(157(206)270)42-22-29-74-195/h19-21,40-41,53-68,100-109,119-144,152-156,254-260H,18,22-39,42-52,69-99,195-202H2,1-17H3,(H2,203,261)(H2,204,262)(H2,205,263)(H2,206,270)(H,219,274)(H,220,275)(H,221,271)(H,222,276)(H,223,289)(H,224,264)(H,225,294)(H,226,281)(H,227,280)(H,228,277)(H,229,286)(H,230,290)(H,231,291)(H,232,297)(H,233,279)(H,234,278)(H,235,287)(H,236,299)(H,237,300)(H,238,292)(H,239,284)(H,240,285)(H,241,282)(H,242,298)(H,243,283)(H,244,301)(H,245,302)(H,246,303)(H,247,293)(H,248,295)(H,249,265)(H,250,273)(H,251,272)(H,252,288)(H,253,296)(H,266,267)(H,268,269)(H4,207,208,215)(H4,209,210,216)(H4,211,212,217)(H4,213,214,218)/t105?,106-,107-,108-,109+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,152-,153-,154-,155-,156-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
29n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81762
PNG
(PACAP(8-38))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)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](CCCN=C(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](CCCN=C(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
Show InChI InChI=1S/C169H284N54O42S/c1-88(2)77-119(141(241)194-85-131(233)198-106(34-16-23-66-171)143(243)202-113(41-30-73-191-167(184)185)150(250)213-121(79-96-44-52-100(226)53-45-96)156(256)204-108(36-18-25-68-173)145(245)207-116(60-62-128(178)230)152(252)203-115(43-32-75-193-169(188)189)154(254)223-135(92(9)10)164(264)211-111(39-21-28-71-176)149(249)217-125(84-130(180)232)160(260)199-105(136(181)236)33-15-22-65-170)218-165(265)134(91(7)8)222-138(238)94(12)195-137(237)93(11)197-155(255)120(78-89(3)4)212-158(258)123(81-98-48-56-102(228)57-49-98)215-148(248)109(37-19-26-69-174)201-146(246)110(38-20-27-70-175)210-163(263)133(90(5)6)221-139(239)95(13)196-142(242)118(64-76-266-14)209-153(253)117(61-63-129(179)231)208-144(244)107(35-17-24-67-172)200-147(247)112(40-29-72-190-166(182)183)205-157(257)122(80-97-46-54-101(227)55-47-97)214-151(251)114(42-31-74-192-168(186)187)206-161(261)127(87-225)220-159(259)124(82-99-50-58-103(229)59-51-99)216-162(262)126(86-224)219-140(240)104(177)83-132(234)235/h44-59,88-95,104-127,133-135,224-229H,15-43,60-87,170-177H2,1-14H3,(H2,178,230)(H2,179,231)(H2,180,232)(H2,181,236)(H,194,241)(H,195,237)(H,196,242)(H,197,255)(H,198,233)(H,199,260)(H,200,247)(H,201,246)(H,202,243)(H,203,252)(H,204,256)(H,205,257)(H,206,261)(H,207,245)(H,208,244)(H,209,253)(H,210,263)(H,211,264)(H,212,258)(H,213,250)(H,214,251)(H,215,248)(H,216,262)(H,217,249)(H,218,265)(H,219,240)(H,220,259)(H,221,239)(H,222,238)(H,223,254)(H,234,235)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t93-,94-,95-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,133-,134-,135-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
30n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81765
PNG
(PACAP(9-38))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)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](CCCN=C(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](CCCN=C(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
Show InChI InChI=1S/C165H279N53O39S/c1-87(2)77-118(138(234)190-84-129(228)194-105(34-16-23-66-167)140(236)198-112(41-30-73-187-163(180)181)147(243)210-121(80-96-46-54-100(222)55-47-96)153(249)200-107(36-18-25-68-169)142(238)203-115(60-62-126(174)225)149(245)199-114(43-32-75-189-165(184)185)151(247)218-132(91(9)10)160(256)207-110(39-21-28-71-172)146(242)213-124(83-128(176)227)157(253)195-104(133(177)229)33-15-22-65-166)214-161(257)131(90(7)8)217-135(231)93(12)191-134(230)92(11)193-152(248)119(78-88(3)4)209-155(251)123(82-98-50-58-102(224)59-51-98)212-145(241)108(37-19-26-69-170)197-143(239)109(38-20-27-70-171)206-159(255)130(89(5)6)216-136(232)94(13)192-139(235)117(64-76-258-14)205-150(246)116(61-63-127(175)226)204-141(237)106(35-17-24-67-168)196-144(240)111(40-29-72-186-162(178)179)201-154(250)122(81-97-48-56-101(223)57-49-97)211-148(244)113(42-31-74-188-164(182)183)202-158(254)125(86-220)215-156(252)120(208-137(233)103(173)85-219)79-95-44-52-99(221)53-45-95/h44-59,87-94,103-125,130-132,219-224H,15-43,60-86,166-173H2,1-14H3,(H2,174,225)(H2,175,226)(H2,176,227)(H2,177,229)(H,190,234)(H,191,230)(H,192,235)(H,193,248)(H,194,228)(H,195,253)(H,196,240)(H,197,239)(H,198,236)(H,199,245)(H,200,249)(H,201,250)(H,202,254)(H,203,238)(H,204,237)(H,205,246)(H,206,255)(H,207,256)(H,208,233)(H,209,251)(H,210,243)(H,211,244)(H,212,241)(H,213,242)(H,214,257)(H,215,252)(H,216,232)(H,217,231)(H,218,247)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)(H4,184,185,189)/t92-,93-,94-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,130-,131-,132-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
50n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81530
PNG
(PACAP(6-27) | PACAP(7-27))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)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(N)=O
Show InChI InChI=1S/C112H184N32O30S/c1-56(2)48-77(90(118)154)135-110(174)89(59(7)8)144-92(156)61(10)125-91(155)60(9)127-101(165)78(49-57(3)4)136-103(167)80(51-65-29-35-68(149)36-30-65)138-98(162)71(23-15-18-43-114)129-96(160)72(24-16-19-44-115)134-109(173)88(58(5)6)143-93(157)62(11)126-94(158)76(41-47-175-13)133-100(164)75(39-40-85(116)151)132-95(159)70(22-14-17-42-113)128-97(161)73(25-20-45-123-111(119)120)130-102(166)79(50-64-27-33-67(148)34-28-64)137-99(163)74(26-21-46-124-112(121)122)131-106(170)83(54-145)141-104(168)81(52-66-31-37-69(150)38-32-66)139-107(171)84(55-146)142-105(169)82(53-86(152)153)140-108(172)87(117)63(12)147/h27-38,56-63,70-84,87-89,145-150H,14-26,39-55,113-115,117H2,1-13H3,(H2,116,151)(H2,118,154)(H,125,155)(H,126,158)(H,127,165)(H,128,161)(H,129,160)(H,130,166)(H,131,170)(H,132,159)(H,133,164)(H,134,173)(H,135,174)(H,136,167)(H,137,163)(H,138,162)(H,139,171)(H,140,172)(H,141,168)(H,142,169)(H,143,157)(H,144,156)(H,152,153)(H4,119,120,123)(H4,121,122,124)/t60-,61-,62-,63+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
100n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81529
PNG
(PACAP(5-27) | PACAP(6-27))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)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(N)=O
Show InChI InChI=1S/C121H193N33O31S/c1-62(2)53-85(98(127)164)144-118(184)96(65(7)8)153-100(166)67(10)134-99(165)66(9)136-110(176)86(54-63(3)4)145-112(178)88(57-72-34-40-75(159)41-35-72)147-107(173)79(28-18-21-48-123)138-105(171)80(29-19-22-49-124)143-117(183)95(64(5)6)152-101(167)68(11)135-103(169)84(46-52-186-13)142-109(175)83(44-45-93(126)161)141-104(170)78(27-17-20-47-122)137-106(172)81(30-23-50-132-120(128)129)139-111(177)87(56-71-32-38-74(158)39-33-71)146-108(174)82(31-24-51-133-121(130)131)140-115(181)91(60-155)150-113(179)89(58-73-36-42-76(160)43-37-73)148-116(182)92(61-156)151-114(180)90(59-94(162)163)149-119(185)97(69(12)157)154-102(168)77(125)55-70-25-15-14-16-26-70/h14-16,25-26,32-43,62-69,77-92,95-97,155-160H,17-24,27-31,44-61,122-125H2,1-13H3,(H2,126,161)(H2,127,164)(H,134,165)(H,135,169)(H,136,176)(H,137,172)(H,138,171)(H,139,177)(H,140,181)(H,141,170)(H,142,175)(H,143,183)(H,144,184)(H,145,178)(H,146,174)(H,147,173)(H,148,182)(H,149,185)(H,150,179)(H,151,180)(H,152,167)(H,153,166)(H,154,168)(H,162,163)(H4,128,129,132)(H4,130,131,133)/t66-,67-,68-,69+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-,97-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
150n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81530
PNG
(PACAP(6-27) | PACAP(7-27))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)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(N)=O
Show InChI InChI=1S/C112H184N32O30S/c1-56(2)48-77(90(118)154)135-110(174)89(59(7)8)144-92(156)61(10)125-91(155)60(9)127-101(165)78(49-57(3)4)136-103(167)80(51-65-29-35-68(149)36-30-65)138-98(162)71(23-15-18-43-114)129-96(160)72(24-16-19-44-115)134-109(173)88(58(5)6)143-93(157)62(11)126-94(158)76(41-47-175-13)133-100(164)75(39-40-85(116)151)132-95(159)70(22-14-17-42-113)128-97(161)73(25-20-45-123-111(119)120)130-102(166)79(50-64-27-33-67(148)34-28-64)137-99(163)74(26-21-46-124-112(121)122)131-106(170)83(54-145)141-104(168)81(52-66-31-37-69(150)38-32-66)139-107(171)84(55-146)142-105(169)82(53-86(152)153)140-108(172)87(117)63(12)147/h27-38,56-63,70-84,87-89,145-150H,14-26,39-55,113-115,117H2,1-13H3,(H2,116,151)(H2,118,154)(H,125,155)(H,126,158)(H,127,165)(H,128,161)(H,129,160)(H,130,166)(H,131,170)(H,132,159)(H,133,164)(H,134,173)(H,135,174)(H,136,167)(H,137,163)(H,138,162)(H,139,171)(H,140,172)(H,141,168)(H,142,169)(H,143,157)(H,144,156)(H,152,153)(H4,119,120,123)(H4,121,122,124)/t60-,61-,62-,63+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
200n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81761
PNG
(PACAP(4-27))
Show SMILES CCC(C)[C@H](NC(=O)CN)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](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(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(N)=O
Show InChI InChI=1S/C129H207N35O33S/c1-16-70(10)103(161-99(172)63-133)126(196)157-94(58-75-28-18-17-19-29-75)121(191)164-104(74(14)167)127(197)158-95(62-100(173)174)120(190)160-97(65-166)123(193)156-93(61-78-39-45-81(170)46-40-78)119(189)159-96(64-165)122(192)148-86(34-27-54-141-129(138)139)114(184)154-91(59-76-35-41-79(168)42-36-76)117(187)147-85(33-26-53-140-128(136)137)112(182)145-82(30-20-23-50-130)110(180)149-87(47-48-98(134)171)115(185)150-88(49-55-198-15)109(179)143-73(13)108(178)162-101(68(6)7)124(194)151-84(32-22-25-52-132)111(181)146-83(31-21-24-51-131)113(183)155-92(60-77-37-43-80(169)44-38-77)118(188)153-90(57-67(4)5)116(186)144-71(11)106(176)142-72(12)107(177)163-102(69(8)9)125(195)152-89(105(135)175)56-66(2)3/h17-19,28-29,35-46,66-74,82-97,101-104,165-170H,16,20-27,30-34,47-65,130-133H2,1-15H3,(H2,134,171)(H2,135,175)(H,142,176)(H,143,179)(H,144,186)(H,145,182)(H,146,181)(H,147,187)(H,148,192)(H,149,180)(H,150,185)(H,151,194)(H,152,195)(H,153,188)(H,154,184)(H,155,183)(H,156,193)(H,157,196)(H,158,197)(H,159,189)(H,160,190)(H,161,172)(H,162,178)(H,163,177)(H,164,191)(H,173,174)(H4,136,137,140)(H4,138,139,141)/t70?,71-,72-,73-,74+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,101-,102-,103-,104-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
500n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
PACAP


(HUMAN)
BDBM81764
PNG
(PACAP(8-27))
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)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(N)=O
Show InChI InChI=1S/C108H177N31O28S/c1-55(2)47-76(87(114)148)131-106(167)86(58(7)8)139-89(150)60(10)121-88(149)59(9)123-99(160)77(48-56(3)4)132-101(162)79(50-63-28-34-66(143)35-29-63)134-96(157)70(22-14-17-42-110)125-94(155)71(23-15-18-43-111)130-105(166)85(57(5)6)138-90(151)61(11)122-92(153)75(40-46-168-12)129-98(159)74(38-39-83(113)145)128-93(154)69(21-13-16-41-109)124-95(156)72(24-19-44-119-107(115)116)126-100(161)78(49-62-26-32-65(142)33-27-62)133-97(158)73(25-20-45-120-108(117)118)127-103(164)82(54-141)137-102(163)80(51-64-30-36-67(144)37-31-64)135-104(165)81(53-140)136-91(152)68(112)52-84(146)147/h26-37,55-61,68-82,85-86,140-144H,13-25,38-54,109-112H2,1-12H3,(H2,113,145)(H2,114,148)(H,121,149)(H,122,153)(H,123,160)(H,124,156)(H,125,155)(H,126,161)(H,127,164)(H,128,154)(H,129,159)(H,130,166)(H,131,167)(H,132,162)(H,133,158)(H,134,157)(H,135,165)(H,136,152)(H,137,163)(H,138,151)(H,139,150)(H,146,147)(H4,115,116,119)(H4,117,118,120)/t59-,60-,61-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
1.30E+3n/an/an/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%