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PubMed code 1662620

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


(RAT)
BDBM50250019
PNG
(CHEMBL524658 | PACAP | PACAP(1-38) | PACAP-38 | PA...)
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](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
Show InChI InChI=1S/C203H331N63O53S/c1-18-109(12)162(262-156(279)99-230-170(290)147(95-157(280)281)255-193(313)149(100-267)259-168(288)124(211)93-119-97-224-103-231-119)198(318)257-145(88-114-40-20-19-21-41-114)191(311)266-163(113(16)270)199(319)258-148(96-158(282)283)190(310)261-151(102-269)194(314)253-144(92-118-59-67-123(274)68-60-118)188(308)260-150(101-268)192(312)243-134(51-38-83-227-202(220)221)180(300)251-142(90-116-55-63-121(272)64-56-116)186(306)242-132(49-36-81-225-200(216)217)176(296)237-127(44-24-31-76-206)173(293)245-137(70-72-153(213)276)182(302)246-138(73-85-320-17)171(291)233-112(15)167(287)263-159(106(6)7)195(315)247-130(47-27-34-79-209)175(295)238-129(46-26-33-78-208)177(297)252-143(91-117-57-65-122(273)66-58-117)187(307)249-140(87-105(4)5)184(304)234-110(13)165(285)232-111(14)166(286)264-160(107(8)9)197(317)256-139(86-104(2)3)169(289)229-98-155(278)235-126(43-23-30-75-205)172(292)239-133(50-37-82-226-201(218)219)179(299)250-141(89-115-53-61-120(271)62-54-115)185(305)241-128(45-25-32-77-207)174(294)244-136(69-71-152(212)275)181(301)240-135(52-39-84-228-203(222)223)183(303)265-161(108(10)11)196(316)248-131(48-28-35-80-210)178(298)254-146(94-154(214)277)189(309)236-125(164(215)284)42-22-29-74-204/h19-21,40-41,53-68,97,103-113,124-151,159-163,267-274H,18,22-39,42-52,69-96,98-102,204-211H2,1-17H3,(H2,212,275)(H2,213,276)(H2,214,277)(H2,215,284)(H,224,231)(H,229,289)(H,230,290)(H,232,285)(H,233,291)(H,234,304)(H,235,278)(H,236,309)(H,237,296)(H,238,295)(H,239,292)(H,240,301)(H,241,305)(H,242,306)(H,243,312)(H,244,294)(H,245,293)(H,246,302)(H,247,315)(H,248,316)(H,249,307)(H,250,299)(H,251,300)(H,252,297)(H,253,314)(H,254,298)(H,255,313)(H,256,317)(H,257,318)(H,258,319)(H,259,288)(H,260,308)(H,261,310)(H,262,279)(H,263,287)(H,264,286)(H,265,303)(H,266,311)(H,280,281)(H,282,283)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)(H4,222,223,228)/t109-,110-,111-,112-,113+,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
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Similars

PubMed
1.90n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM81825
PNG
(PACAP(1-23),VIP(24-28))
Show SMILES CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(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](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(N)=O
Show InChI InChI=1S/C148H233N43O43S/c1-14-76(9)117(187-112(203)67-164-123(211)94(47-49-113(204)205)171-138(226)105(68-192)183-122(210)88(152)62-84-66-161-72-165-84)144(232)181-102(58-80-27-17-16-18-28-80)137(225)191-119(79(12)196)146(234)182-104(65-114(206)207)136(224)185-107(70-194)140(228)179-101(61-83-38-44-87(199)45-39-83)134(222)184-106(69-193)139(227)170-93(33-26-55-163-148(159)160)129(217)177-99(59-81-34-40-85(197)41-35-81)132(220)169-92(32-25-54-162-147(157)158)127(215)167-89(29-19-22-51-149)125(213)172-95(46-48-109(153)200)130(218)173-96(50-56-235-13)124(212)166-78(11)121(209)188-115(74(5)6)142(230)174-91(31-21-24-53-151)126(214)168-90(30-20-23-52-150)128(216)178-100(60-82-36-42-86(198)43-37-82)133(221)176-98(57-73(3)4)131(219)180-103(64-111(155)202)135(223)186-108(71-195)141(229)190-118(77(10)15-2)145(233)189-116(75(7)8)143(231)175-97(120(156)208)63-110(154)201/h16-18,27-28,34-45,66,72-79,88-108,115-119,192-199H,14-15,19-26,29-33,46-65,67-71,149-152H2,1-13H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,161,165)(H,164,211)(H,166,212)(H,167,215)(H,168,214)(H,169,220)(H,170,227)(H,171,226)(H,172,213)(H,173,218)(H,174,230)(H,175,231)(H,176,221)(H,177,217)(H,178,216)(H,179,228)(H,180,219)(H,181,232)(H,182,234)(H,183,210)(H,184,222)(H,185,224)(H,186,223)(H,187,203)(H,188,209)(H,189,233)(H,190,229)(H,191,225)(H,204,205)(H,206,207)(H4,157,158,162)(H4,159,160,163)/t76?,77?,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-,119-/m0/s1
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PubMed
3.10n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM50250068
PNG
(CHEMBL501240 | PACAP(1-27) | PACAP-27 | [Glu3]PACA...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(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](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/C143H226N40O39S/c1-16-76(10)114(180-109(192)67-157-121(202)95(48-50-110(193)194)166-135(216)105(68-184)177-120(201)89(147)64-85-66-154-71-158-85)140(221)175-103(60-81-28-18-17-19-29-81)134(215)183-115(80(14)187)141(222)176-104(65-111(195)196)133(214)179-107(70-186)137(218)174-102(63-84-39-45-88(190)46-40-84)132(213)178-106(69-185)136(217)165-94(34-27-56-156-143(152)153)127(208)172-100(61-82-35-41-86(188)42-36-82)130(211)164-93(33-26-55-155-142(150)151)125(206)162-90(30-20-23-52-144)123(204)167-96(47-49-108(148)191)128(209)168-97(51-57-223-15)122(203)160-79(13)119(200)181-112(74(6)7)138(219)169-92(32-22-25-54-146)124(205)163-91(31-21-24-53-145)126(207)173-101(62-83-37-43-87(189)44-38-83)131(212)171-99(59-73(4)5)129(210)161-77(11)117(198)159-78(12)118(199)182-113(75(8)9)139(220)170-98(116(149)197)58-72(2)3/h17-19,28-29,35-46,66,71-80,89-107,112-115,184-190H,16,20-27,30-34,47-65,67-70,144-147H2,1-15H3,(H2,148,191)(H2,149,197)(H,154,158)(H,157,202)(H,159,198)(H,160,203)(H,161,210)(H,162,206)(H,163,205)(H,164,211)(H,165,217)(H,166,216)(H,167,204)(H,168,209)(H,169,219)(H,170,220)(H,171,212)(H,172,208)(H,173,207)(H,174,218)(H,175,221)(H,176,222)(H,177,201)(H,178,213)(H,179,214)(H,180,192)(H,181,200)(H,182,199)(H,183,215)(H,193,194)(H,195,196)(H4,150,151,155)(H4,152,153,156)/t76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,112-,113-,114-,115-/m0/s1
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PubMed
4.70n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM81824
PNG
(PACAP(1-33,Cys34))
Show SMILES CCC(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](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](CS)C(N)=O
Show InChI InChI=1S/C179H285N53O48S2/c1-16-95(10)143(229-138(244)85-200-151(255)129(81-139(245)246)221-171(275)131(86-233)225-149(253)110(185)80-105-83-195-90-201-105)175(279)223-128(75-100-33-18-17-19-34-100)169(273)232-144(99(14)236)176(280)224-130(82-140(247)248)168(272)227-133(88-235)172(276)220-127(79-104-49-57-109(240)58-50-104)167(271)226-132(87-234)170(274)211-118(42-32-71-198-179(193)194)160(264)218-125(77-102-45-53-107(238)54-46-102)165(269)210-116(40-30-69-196-177(189)190)157(261)206-112(36-21-26-65-181)154(258)212-119(59-61-135(186)241)161(265)214-121(63-72-282-15)152(256)203-98(13)148(252)230-141(93(6)7)173(277)215-115(39-24-29-68-184)156(260)207-114(38-23-28-67-183)158(262)219-126(78-103-47-55-108(239)56-48-103)166(270)216-123(74-92(4)5)163(267)204-96(11)146(250)202-97(12)147(251)231-142(94(8)9)174(278)222-122(73-91(2)3)150(254)199-84-137(243)205-111(35-20-25-64-180)153(257)208-117(41-31-70-197-178(191)192)159(263)217-124(76-101-43-51-106(237)52-44-101)164(268)209-113(37-22-27-66-182)155(259)213-120(60-62-136(187)242)162(266)228-134(89-281)145(188)249/h17-19,33-34,43-58,83,90-99,110-134,141-144,233-240,281H,16,20-32,35-42,59-82,84-89,180-185H2,1-15H3,(H2,186,241)(H2,187,242)(H2,188,249)(H,195,201)(H,199,254)(H,200,255)(H,202,250)(H,203,256)(H,204,267)(H,205,243)(H,206,261)(H,207,260)(H,208,257)(H,209,268)(H,210,269)(H,211,274)(H,212,258)(H,213,259)(H,214,265)(H,215,277)(H,216,270)(H,217,263)(H,218,264)(H,219,262)(H,220,276)(H,221,275)(H,222,278)(H,223,279)(H,224,280)(H,225,253)(H,226,271)(H,227,272)(H,228,266)(H,229,244)(H,230,252)(H,231,251)(H,232,273)(H,245,246)(H,247,248)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t95?,96-,97-,98-,99+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,141-,142-,143-,144-/m0/s1
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6.40n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM81823
PNG
(CAS_444121 | GTP[S] | NSC_444121)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(S)=O)C(O)C1O
Show InChI InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)
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40n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM81820
PNG
(CAS_196042 | GDP[S] | NSC_196042)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=S)OP(O)(O)=O)C(O)C1O
Show InChI InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-27(22,28)25-26(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,28)(H2,19,20,21)(H3,11,13,14,18)
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340n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM81330
PNG
(+ 1 mM GTP | GTP)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O
Show InChI InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5?,6?,9-/m1/s1
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600n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM81827
PNG
(GuoPP[NH]P)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP2(=O)OCOP(O)(=O)O2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16N5O14P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-25-31(20,21)29-33(24)27-3-26-32(22,23)30-33/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H3,12,14,15,19)/t4-,6-,7-,10-,33?/m1/s1
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680n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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


(RAT)
BDBM81828
PNG
(CAS_37221-79-7 | VIP(4-28) | Vasoactive intestinal...)
Show SMILES CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(C)C)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(O)=O
Show InChI InChI=1S/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56-72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185-134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41-84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150)171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127(214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-51-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158)159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176-133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(16)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119(206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86(151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168,216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,212)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,231)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223)(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)
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1.00E+3n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair
PACAP


(RAT)
BDBM81821
PNG
(PACAP(3-25))
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(N)=O
Show InChI InChI=1S/C122H192N34O34S/c1-12-64(6)97(154-93(164)59-135-102(172)76(126)57-94(165)166)119(189)150-88(53-69-24-14-13-15-25-69)115(185)156-98(68(10)159)120(190)151-89(58-95(167)168)114(184)153-91(61-158)117(187)149-87(56-72-35-41-75(162)42-36-72)113(183)152-90(60-157)116(186)142-81(30-23-50-134-122(131)132)108(178)147-85(54-70-31-37-73(160)38-32-70)111(181)141-80(29-22-49-133-121(129)130)106(176)139-77(26-16-19-46-123)104(174)143-82(43-44-92(127)163)109(179)144-83(45-51-191-11)103(173)137-67(9)101(171)155-96(63(4)5)118(188)145-79(28-18-21-48-125)105(175)140-78(27-17-20-47-124)107(177)148-86(55-71-33-39-74(161)40-34-71)112(182)146-84(52-62(2)3)110(180)138-66(8)100(170)136-65(7)99(128)169/h13-15,24-25,31-42,62-68,76-91,96-98,157-162H,12,16-23,26-30,43-61,123-126H2,1-11H3,(H2,127,163)(H2,128,169)(H,135,172)(H,136,170)(H,137,173)(H,138,180)(H,139,176)(H,140,175)(H,141,181)(H,142,186)(H,143,174)(H,144,179)(H,145,188)(H,146,182)(H,147,178)(H,148,177)(H,149,187)(H,150,189)(H,151,190)(H,152,183)(H,153,184)(H,154,164)(H,155,171)(H,156,185)(H,165,166)(H,167,168)(H4,129,130,133)(H4,131,132,134)/t64?,65-,66-,67-,68+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,96-,97-,98-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Georg-August-University

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More data for this
Ligand-Target Pair
PACAP


(RAT)
BDBM81826
PNG
(PACAP(1-23))
Show SMILES CCC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(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](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(N)=O
Show InChI InChI=1S/C126H196N36O35S/c1-10-67(6)101(160-97(171)60-140-106(179)84(42-44-98(172)173)147-119(192)93(61-163)157-105(178)78(130)57-74-59-137-64-141-74)123(196)155-91(53-70-22-12-11-13-23-70)118(191)162-102(69(8)166)124(197)156-92(58-99(174)175)117(190)159-95(63-165)121(194)154-90(56-73-33-39-77(169)40-34-73)116(189)158-94(62-164)120(193)146-83(28-21-50-139-126(135)136)112(185)152-88(54-71-29-35-75(167)36-30-71)114(187)145-82(27-20-49-138-125(133)134)110(183)143-79(24-14-17-46-127)108(181)148-85(41-43-96(131)170)113(186)149-86(45-51-198-9)107(180)142-68(7)104(177)161-100(66(4)5)122(195)150-81(26-16-19-48-129)109(182)144-80(25-15-18-47-128)111(184)153-89(55-72-31-37-76(168)38-32-72)115(188)151-87(103(132)176)52-65(2)3/h11-13,22-23,29-40,59,64-69,78-95,100-102,163-169H,10,14-21,24-28,41-58,60-63,127-130H2,1-9H3,(H2,131,170)(H2,132,176)(H,137,141)(H,140,179)(H,142,180)(H,143,183)(H,144,182)(H,145,187)(H,146,193)(H,147,192)(H,148,181)(H,149,186)(H,150,195)(H,151,188)(H,152,185)(H,153,184)(H,154,194)(H,155,196)(H,156,197)(H,157,178)(H,158,189)(H,159,190)(H,160,171)(H,161,177)(H,162,191)(H,172,173)(H,174,175)(H4,133,134,138)(H4,135,136,139)/t67?,68-,69+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,100-,101-,102-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Georg-August-University

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More data for this
Ligand-Target Pair
PACAP


(RAT)
BDBM81822
PNG
(CAS_6804 | GMP | Guanosine | NSC_6804)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(O)=O)C(O)C1O
Show InChI InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



Georg-August-University

Curated by PDSP Ki Database




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