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38 similar compounds to monomer 50008376

Compile data set for download or QSAR
Wt: 1026.1
BDBM50008235
Wt: 998.1
BDBM50008378
Wt: 1026.1
BDBM50012290
Wt: 2763.2
BDBM50012291
Wt: 2296.6
BDBM50012292
Wt: 1854.0
BDBM50012293
Wt: 3248.8
BDBM50012294
Wt: 1184.3
BDBM50012295
Wt: 1382.5
BDBM50012296
Wt: 2235.5
BDBM50139982
Wt: 2348.7
BDBM50139983
Wt: 2050.3
BDBM50139984
Wt: 2406.7
BDBM50139986
Wt: 2419.8
BDBM50139992
Wt: 2363.6
BDBM50139993
Displayed 1 to 15 (of 38 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50008235,50008378,50012290,50012291,50012292,50012293,50012294,50012295,50012296,50139982,50139983,50139984,50139986,50139992,50139993   
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
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012292
PNG
(AcMet-Val-Val-Ala-Ser-Gln-Leu-Arg-Ala-Asn-Ile-Ser-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C96H166N32O29S2/c1-16-49(10)75(93(155)125-67(43-130)90(152)122-63(37-53-40-105-44-109-53)86(148)114-54(21-17-18-30-97)80(142)123-65(39-72(136)137)87(149)118-59(29-34-159-15)83(145)116-56(24-26-68(98)132)81(143)120-61(35-45(2)3)78(140)108-41-71(135)113-60(94(156)157)23-20-32-107-96(103)104)128-88(150)64(38-70(100)134)119-76(138)50(11)110-79(141)55(22-19-31-106-95(101)102)115-85(147)62(36-46(4)5)121-82(144)57(25-27-69(99)133)117-89(151)66(42-129)124-77(139)51(12)111-91(153)73(47(6)7)127-92(154)74(48(8)9)126-84(146)58(28-33-158-14)112-52(13)131/h40,44-51,54-67,73-75,129-130H,16-39,41-43,97H2,1-15H3,(H2,98,132)(H2,99,133)(H2,100,134)(H,105,109)(H,108,140)(H,110,141)(H,111,153)(H,112,131)(H,113,135)(H,114,148)(H,115,147)(H,116,145)(H,117,151)(H,118,149)(H,119,138)(H,120,143)(H,121,144)(H,122,152)(H,123,142)(H,124,139)(H,125,155)(H,126,146)(H,127,154)(H,128,150)(H,136,137)(H,156,157)(H4,101,102,106)(H4,103,104,107)/t49-,50-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
PDB

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PubMed
5.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012296
PNG
(Ac-Ile-Ser-His-Lys-Asp-Met-Gln-Leu-Arg-Gly-Arg | C...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C57H99N21O17S/c1-7-30(4)45(69-31(5)80)54(93)78-41(27-79)53(92)76-39(23-32-25-64-28-68-32)51(90)72-34(12-8-9-18-58)47(86)77-40(24-44(83)84)52(91)74-36(17-21-96-6)49(88)73-35(15-16-42(59)81)48(87)75-38(22-29(2)3)50(89)71-33(13-10-19-65-56(60)61)46(85)67-26-43(82)70-37(55(94)95)14-11-20-66-57(62)63/h25,28-30,33-41,45,79H,7-24,26-27,58H2,1-6H3,(H2,59,81)(H,64,68)(H,67,85)(H,69,80)(H,70,82)(H,71,89)(H,72,90)(H,73,88)(H,74,91)(H,75,87)(H,76,92)(H,77,86)(H,78,93)(H,83,84)(H,94,95)(H4,60,61,65)(H4,62,63,66)/t30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,45-/m0/s1
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PubMed
1.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012291
PNG
(CHEMBL429238 | Phe-Thr-Glu-Met-Met-Val-Val-Ala-Ser...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C117H196N36O35S3/c1-17-60(10)91(113(185)149-82(54-155)110(182)146-78(48-65-51-127-55-131-65)106(178)135-67(27-21-22-39-118)98(170)147-80(50-88(163)164)107(179)141-73(37-43-190-15)102(174)137-69(30-33-83(120)157)100(172)144-76(45-56(2)3)96(168)130-52-86(160)134-75(115(187)188)29-24-41-129-117(125)126)152-108(180)79(49-85(122)159)143-93(165)61(11)132-97(169)68(28-23-40-128-116(123)124)136-105(177)77(46-57(4)5)145-101(173)70(31-34-84(121)158)138-109(181)81(53-154)148-94(166)62(12)133-111(183)89(58(6)7)151-112(184)90(59(8)9)150-104(176)74(38-44-191-16)140-103(175)72(36-42-189-14)139-99(171)71(32-35-87(161)162)142-114(186)92(63(13)156)153-95(167)66(119)47-64-25-19-18-20-26-64/h18-20,25-26,51,55-63,66-82,89-92,154-156H,17,21-24,27-50,52-54,118-119H2,1-16H3,(H2,120,157)(H2,121,158)(H2,122,159)(H,127,131)(H,130,168)(H,132,169)(H,133,183)(H,134,160)(H,135,178)(H,136,177)(H,137,174)(H,138,181)(H,139,171)(H,140,175)(H,141,179)(H,142,186)(H,143,165)(H,144,172)(H,145,173)(H,146,182)(H,147,170)(H,148,166)(H,149,185)(H,150,176)(H,151,184)(H,152,180)(H,153,167)(H,161,162)(H,163,164)(H,187,188)(H4,123,124,128)(H4,125,126,129)/t60-,61-,62-,63+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,89-,90-,91-,92-/m0/s1
PDB

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PubMed
1.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012294
PNG
(AcMet-Ile-Lys-Ala-Phe-Thr-Glu-Met-Met-Val-Val-Ala-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C139H235N41O40S4/c1-22-72(11)108(178-123(205)87(45-53-221-18)157-78(17)184)134(216)166-81(35-27-29-49-140)115(197)154-74(13)111(193)168-94(59-79-33-25-24-26-34-79)128(210)180-110(77(16)183)136(218)167-86(41-44-104(189)190)118(200)163-88(46-54-222-19)122(204)164-90(48-56-224-21)124(206)176-107(71(9)10)133(215)177-106(70(7)8)132(214)156-76(15)113(195)174-98(65-181)130(212)162-85(40-43-101(143)186)120(202)171-93(58-69(5)6)125(207)160-83(37-31-51-150-138(145)146)116(198)155-75(14)112(194)169-96(61-102(144)187)129(211)179-109(73(12)23-2)135(217)175-99(66-182)131(213)172-95(60-80-63-149-67-153-80)126(208)159-82(36-28-30-50-141)117(199)173-97(62-105(191)192)127(209)165-89(47-55-223-20)121(203)161-84(39-42-100(142)185)119(201)170-92(57-68(3)4)114(196)152-64-103(188)158-91(137(219)220)38-32-52-151-139(147)148/h24-26,33-34,63,67-77,81-99,106-110,181-183H,22-23,27-32,35-62,64-66,140-141H2,1-21H3,(H2,142,185)(H2,143,186)(H2,144,187)(H,149,153)(H,152,196)(H,154,197)(H,155,198)(H,156,214)(H,157,184)(H,158,188)(H,159,208)(H,160,207)(H,161,203)(H,162,212)(H,163,200)(H,164,204)(H,165,209)(H,166,216)(H,167,218)(H,168,193)(H,169,194)(H,170,201)(H,171,202)(H,172,213)(H,173,199)(H,174,195)(H,175,217)(H,176,206)(H,177,215)(H,178,205)(H,179,211)(H,180,210)(H,189,190)(H,191,192)(H,219,220)(H4,145,146,150)(H4,147,148,151)/t72-,73-,74-,75-,76-,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-/m0/s1
PDB

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PubMed
1.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50008235
PNG
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)
Show SMILES CSCC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C42H71N15O13S/c1-22(2)16-29(35(63)49-20-33(60)52-28(41(69)70)9-7-14-48-42(45)46)56-37(65)26(10-11-32(44)59)54-38(66)27(12-15-71-4)55-40(68)31(18-34(61)62)57-36(64)25(8-5-6-13-43)53-39(67)30(51-23(3)58)17-24-19-47-21-50-24/h19,21-22,25-31H,5-18,20,43H2,1-4H3,(H2,44,59)(H,47,50)(H,49,63)(H,51,58)(H,52,60)(H,53,67)(H,54,66)(H,55,68)(H,56,65)(H,57,64)(H,61,62)(H,69,70)(H4,45,46,48)/t25-,26-,27+,28-,29-,30-,31-/m0/s1
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PubMed
1.50E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor


J Med Chem 35: 220-3 (1992)


Article DOI: 10.1021/jm00080a004
BindingDB Entry DOI: 10.7270/Q21G0K7X
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012290
PNG
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C42H71N15O13S/c1-22(2)16-29(35(63)49-20-33(60)52-28(41(69)70)9-7-14-48-42(45)46)56-37(65)26(10-11-32(44)59)54-38(66)27(12-15-71-4)55-40(68)31(18-34(61)62)57-36(64)25(8-5-6-13-43)53-39(67)30(51-23(3)58)17-24-19-47-21-50-24/h19,21-22,25-31H,5-18,20,43H2,1-4H3,(H2,44,59)(H,47,50)(H,49,63)(H,51,58)(H,52,60)(H,53,67)(H,54,66)(H,55,68)(H,56,65)(H,57,64)(H,61,62)(H,69,70)(H4,45,46,48)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor in PMNL membranes


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50008378
PNG
(CHEMBL129978 | H-His(1Me)-Lys-AspMet-GIn-Leu-Gly-A...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cncn1C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C41H71N15O12S/c1-22(2)16-29(35(62)49-20-32(58)50-28(40(67)68)9-7-14-48-41(45)46)54-37(64)26(10-11-31(44)57)52-38(65)27(12-15-69-4)53-39(66)30(18-33(59)60)55-36(63)25(8-5-6-13-42)51-34(61)24(43)17-23-19-47-21-56(23)3/h19,21-22,24-30H,5-18,20,42-43H2,1-4H3,(H2,44,57)(H,49,62)(H,50,58)(H,51,61)(H,52,65)(H,53,66)(H,54,64)(H,55,63)(H,59,60)(H,67,68)(H4,45,46,48)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
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1.80E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes


J Med Chem 35: 402-6 (1992)


Article DOI: 10.1021/jm00080a030
BindingDB Entry DOI: 10.7270/Q2HH6J1S
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012293
PNG
(CHEMBL409278 | Ser-Gln-Leu-Alr-Ala-Asn-Ile-Ser-His...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C76H132N28O24S/c1-9-38(6)59(104-71(124)51(29-56(81)109)98-60(113)39(7)91-63(116)43(15-12-23-87-75(82)83)95-68(121)49(27-37(4)5)100-65(118)44(17-19-54(79)107)93-61(114)41(78)33-105)73(126)103-53(34-106)72(125)101-50(28-40-31-86-35-90-40)69(122)94-42(14-10-11-22-77)64(117)102-52(30-58(111)112)70(123)97-46(21-25-129-8)67(120)96-45(18-20-55(80)108)66(119)99-48(26-36(2)3)62(115)89-32-57(110)92-47(74(127)128)16-13-24-88-76(84)85/h31,35-39,41-53,59,105-106H,9-30,32-34,77-78H2,1-8H3,(H2,79,107)(H2,80,108)(H2,81,109)(H,86,90)(H,89,115)(H,91,116)(H,92,110)(H,93,114)(H,94,122)(H,95,121)(H,96,120)(H,97,123)(H,98,113)(H,99,119)(H,100,118)(H,101,125)(H,102,117)(H,103,126)(H,104,124)(H,111,112)(H,127,128)(H4,82,83,87)(H4,84,85,88)/t38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes at a concentration of 0.1-1 mM


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor in PMNL membranes


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50139992
PNG
(CHEMBL411589 | G-L-Q-A-R-L-Q-R-L-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C103H179N35O30S/c1-19-52(12)80(99(165)135-69(38-51(10)11)98(164)138-81(57(17)140)100(166)130-64(101(167)168)30-33-169-18)137-79(147)44-116-82(148)53(13)119-83(149)54(14)122-92(158)70(39-58-42-113-46-118-58)134-97(163)71(40-76(108)144)124-78(146)43-117-86(152)72(45-139)136-85(151)56(16)121-88(154)62(25-28-74(106)142)128-95(161)67(36-49(6)7)133-96(162)68(37-50(8)9)132-90(156)60(23-21-32-115-103(111)112)126-91(157)63(26-29-75(107)143)129-94(160)66(35-48(4)5)131-89(155)59(22-20-31-114-102(109)110)125-84(150)55(15)120-87(153)61(24-27-73(105)141)127-93(159)65(34-47(2)3)123-77(145)41-104/h42,46-57,59-72,80-81,139-140H,19-41,43-45,104H2,1-18H3,(H2,105,141)(H2,106,142)(H2,107,143)(H2,108,144)(H,113,118)(H,116,148)(H,117,152)(H,119,149)(H,120,153)(H,121,154)(H,122,158)(H,123,145)(H,124,146)(H,125,150)(H,126,157)(H,127,159)(H,128,161)(H,129,160)(H,130,166)(H,131,155)(H,132,156)(H,133,162)(H,134,163)(H,135,165)(H,136,151)(H,137,147)(H,138,164)(H,167,168)(H4,109,110,114)(H4,111,112,115)/t52-,53-,54-,55-,56-,57+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,80-,81-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.30E+3n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50139983
PNG
(CHEMBL437920 | G-L-Q-G-A-L-Q-R-L-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C100H174N34O29S/c1-19-51(12)78(96(160)131-67(36-50(10)11)95(159)134-79(56(17)136)97(161)126-62(98(162)163)28-31-164-18)133-77(143)43-112-80(144)52(13)117-81(145)54(15)119-90(154)68(37-57-40-109-45-115-57)130-94(158)69(38-73(104)139)121-76(142)42-114-85(149)70(44-135)132-83(147)55(16)118-86(150)60(24-26-71(102)137)124-92(156)65(34-48(6)7)129-93(157)66(35-49(8)9)128-88(152)59(23-21-30-111-100(107)108)123-89(153)61(25-27-72(103)138)125-91(155)64(33-47(4)5)127-87(151)58(22-20-29-110-99(105)106)122-82(146)53(14)116-75(141)41-113-84(148)63(32-46(2)3)120-74(140)39-101/h40,45-56,58-70,78-79,135-136H,19-39,41-44,101H2,1-18H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,109,115)(H,112,144)(H,113,148)(H,114,149)(H,116,141)(H,117,145)(H,118,150)(H,119,154)(H,120,140)(H,121,142)(H,122,146)(H,123,153)(H,124,156)(H,125,155)(H,126,161)(H,127,151)(H,128,152)(H,129,157)(H,130,158)(H,131,160)(H,132,147)(H,133,143)(H,134,159)(H,162,163)(H4,105,106,110)(H4,107,108,111)/t51-,52-,53-,54-,55-,56+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,78-,79-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 710n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50139993
PNG
(CHEMBL409291 | G-L-Q-G-R-L-Q-R-A-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C99H171N35O30S/c1-17-49(10)77(95(161)131-65(35-48(8)9)94(160)134-78(54(15)136)96(162)127-61(97(163)164)28-31-165-16)133-76(144)42-112-79(145)50(11)116-80(146)51(12)119-89(155)66(36-55-39-109-44-115-55)130-93(159)67(37-72(104)140)122-75(143)41-114-84(150)68(43-135)132-82(148)53(14)118-86(152)59(23-26-70(102)138)125-91(157)63(33-46(4)5)128-81(147)52(13)117-85(151)57(21-19-30-111-99(107)108)123-88(154)60(24-27-71(103)139)126-92(158)64(34-47(6)7)129-87(153)56(20-18-29-110-98(105)106)120-74(142)40-113-83(149)58(22-25-69(101)137)124-90(156)62(32-45(2)3)121-73(141)38-100/h39,44-54,56-68,77-78,135-136H,17-38,40-43,100H2,1-16H3,(H2,101,137)(H2,102,138)(H2,103,139)(H2,104,140)(H,109,115)(H,112,145)(H,113,149)(H,114,150)(H,116,146)(H,117,151)(H,118,152)(H,119,155)(H,120,142)(H,121,141)(H,122,143)(H,123,154)(H,124,156)(H,125,157)(H,126,158)(H,127,162)(H,128,147)(H,129,153)(H,130,159)(H,131,161)(H,132,148)(H,133,144)(H,134,160)(H,163,164)(H4,105,106,110)(H4,107,108,111)/t49-,50-,51-,52-,53-,54+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,77-,78-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 5.80E+3n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50139986
PNG
(CHEMBL269724 | G-L-Q-G-R-L-Q-A-L-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C99H172N38O30S/c1-15-48(8)76(94(164)134-64(35-47(6)7)93(163)137-77(53(13)139)95(165)131-61(96(166)167)28-32-168-14)136-75(147)42-115-78(148)49(9)119-79(149)50(10)122-89(159)65(36-54-39-111-44-118-54)133-92(162)66(37-71(104)143)125-74(146)41-117-83(153)67(43-138)135-81(151)52(12)121-85(155)59(23-26-69(102)141)126-80(150)51(11)120-84(154)56(20-17-30-113-98(107)108)127-87(157)57(21-18-31-114-99(109)110)128-88(158)60(24-27-70(103)142)130-91(161)63(34-46(4)5)132-86(156)55(19-16-29-112-97(105)106)123-73(145)40-116-82(152)58(22-25-68(101)140)129-90(160)62(33-45(2)3)124-72(144)38-100/h39,44-53,55-67,76-77,138-139H,15-38,40-43,100H2,1-14H3,(H2,101,140)(H2,102,141)(H2,103,142)(H2,104,143)(H,111,118)(H,115,148)(H,116,152)(H,117,153)(H,119,149)(H,120,154)(H,121,155)(H,122,159)(H,123,145)(H,124,144)(H,125,146)(H,126,150)(H,127,157)(H,128,158)(H,129,160)(H,130,161)(H,131,165)(H,132,156)(H,133,162)(H,134,164)(H,135,151)(H,136,147)(H,137,163)(H,166,167)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t48-,49-,50-,51-,52-,53+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 240n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50139984
PNG
(CHEMBL429242 | R-L-Q-R-L-L-Q-AS-G-N-H-A-A-G-I-L-T-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C87H152N30O25S/c1-16-44(10)67(83(139)114-58(32-43(8)9)82(138)117-68(48(14)119)84(140)109-54(85(141)142)25-28-143-15)116-66(124)37-99-69(125)45(11)102-70(126)46(12)104-77(133)59(33-49-35-96-39-101-49)113-81(137)60(34-64(91)122)105-65(123)36-100-73(129)61(38-118)115-71(127)47(13)103-74(130)52(21-23-62(89)120)107-79(135)56(30-41(4)5)112-80(136)57(31-42(6)7)111-75(131)51(20-18-27-98-87(94)95)106-76(132)53(22-24-63(90)121)108-78(134)55(29-40(2)3)110-72(128)50(88)19-17-26-97-86(92)93/h35,39-48,50-61,67-68,118-119H,16-34,36-38,88H2,1-15H3,(H2,89,120)(H2,90,121)(H2,91,122)(H,96,101)(H,99,125)(H,100,129)(H,102,126)(H,103,130)(H,104,133)(H,105,123)(H,106,132)(H,107,135)(H,108,134)(H,109,140)(H,110,128)(H,111,131)(H,112,136)(H,113,137)(H,114,139)(H,115,127)(H,116,124)(H,117,138)(H,141,142)(H4,92,93,97)(H4,94,95,98)/t44-,45-,46-,47-,48+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-,68-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 570n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50139993
PNG
(CHEMBL409291 | G-L-Q-G-R-L-Q-R-A-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C99H171N35O30S/c1-17-49(10)77(95(161)131-65(35-48(8)9)94(160)134-78(54(15)136)96(162)127-61(97(163)164)28-31-165-16)133-76(144)42-112-79(145)50(11)116-80(146)51(12)119-89(155)66(36-55-39-109-44-115-55)130-93(159)67(37-72(104)140)122-75(143)41-114-84(150)68(43-135)132-82(148)53(14)118-86(152)59(23-26-70(102)138)125-91(157)63(33-46(4)5)128-81(147)52(13)117-85(151)57(21-19-30-111-99(107)108)123-88(154)60(24-27-71(103)139)126-92(158)64(34-47(6)7)129-87(153)56(20-18-29-110-98(105)106)120-74(142)40-113-83(149)58(22-25-69(101)137)124-90(156)62(32-45(2)3)121-73(141)38-100/h39,44-54,56-68,77-78,135-136H,17-38,40-43,100H2,1-16H3,(H2,101,137)(H2,102,138)(H2,103,139)(H2,104,140)(H,109,115)(H,112,145)(H,113,149)(H,114,150)(H,116,146)(H,117,151)(H,118,152)(H,119,155)(H,120,142)(H,121,141)(H,122,143)(H,123,154)(H,124,156)(H,125,157)(H,126,158)(H,127,162)(H,128,147)(H,129,153)(H,130,159)(H,131,161)(H,132,148)(H,133,144)(H,134,160)(H,163,164)(H4,105,106,110)(H4,107,108,111)/t49-,50-,51-,52-,53-,54+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,77-,78-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.28E+3n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50139992
PNG
(CHEMBL411589 | G-L-Q-A-R-L-Q-R-L-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C103H179N35O30S/c1-19-52(12)80(99(165)135-69(38-51(10)11)98(164)138-81(57(17)140)100(166)130-64(101(167)168)30-33-169-18)137-79(147)44-116-82(148)53(13)119-83(149)54(14)122-92(158)70(39-58-42-113-46-118-58)134-97(163)71(40-76(108)144)124-78(146)43-117-86(152)72(45-139)136-85(151)56(16)121-88(154)62(25-28-74(106)142)128-95(161)67(36-49(6)7)133-96(162)68(37-50(8)9)132-90(156)60(23-21-32-115-103(111)112)126-91(157)63(26-29-75(107)143)129-94(160)66(35-48(4)5)131-89(155)59(22-20-31-114-102(109)110)125-84(150)55(15)120-87(153)61(24-27-73(105)141)127-93(159)65(34-47(2)3)123-77(145)41-104/h42,46-57,59-72,80-81,139-140H,19-41,43-45,104H2,1-18H3,(H2,105,141)(H2,106,142)(H2,107,143)(H2,108,144)(H,113,118)(H,116,148)(H,117,152)(H,119,149)(H,120,153)(H,121,154)(H,122,158)(H,123,145)(H,124,146)(H,125,150)(H,126,157)(H,127,159)(H,128,161)(H,129,160)(H,130,166)(H,131,155)(H,132,156)(H,133,162)(H,134,163)(H,135,165)(H,136,151)(H,137,147)(H,138,164)(H,167,168)(H4,109,110,114)(H4,111,112,115)/t52-,53-,54-,55-,56-,57+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,80-,81-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 210n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50139983
PNG
(CHEMBL437920 | G-L-Q-G-A-L-Q-R-L-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C100H174N34O29S/c1-19-51(12)78(96(160)131-67(36-50(10)11)95(159)134-79(56(17)136)97(161)126-62(98(162)163)28-31-164-18)133-77(143)43-112-80(144)52(13)117-81(145)54(15)119-90(154)68(37-57-40-109-45-115-57)130-94(158)69(38-73(104)139)121-76(142)42-114-85(149)70(44-135)132-83(147)55(16)118-86(150)60(24-26-71(102)137)124-92(156)65(34-48(6)7)129-93(157)66(35-49(8)9)128-88(152)59(23-21-30-111-100(107)108)123-89(153)61(25-27-72(103)138)125-91(155)64(33-47(4)5)127-87(151)58(22-20-29-110-99(105)106)122-82(146)53(14)116-75(141)41-113-84(148)63(32-46(2)3)120-74(140)39-101/h40,45-56,58-70,78-79,135-136H,19-39,41-44,101H2,1-18H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,109,115)(H,112,144)(H,113,148)(H,114,149)(H,116,141)(H,117,145)(H,118,150)(H,119,154)(H,120,140)(H,121,142)(H,122,146)(H,123,153)(H,124,156)(H,125,155)(H,126,161)(H,127,151)(H,128,152)(H,129,157)(H,130,158)(H,131,160)(H,132,147)(H,133,143)(H,134,159)(H,162,163)(H4,105,106,110)(H4,107,108,111)/t51-,52-,53-,54-,55-,56+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,78-,79-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 6.95E+3n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50139986
PNG
(CHEMBL269724 | G-L-Q-G-R-L-Q-A-L-L-Q-A-S-G-N-H-A-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C99H172N38O30S/c1-15-48(8)76(94(164)134-64(35-47(6)7)93(163)137-77(53(13)139)95(165)131-61(96(166)167)28-32-168-14)136-75(147)42-115-78(148)49(9)119-79(149)50(10)122-89(159)65(36-54-39-111-44-118-54)133-92(162)66(37-71(104)143)125-74(146)41-117-83(153)67(43-138)135-81(151)52(12)121-85(155)59(23-26-69(102)141)126-80(150)51(11)120-84(154)56(20-17-30-113-98(107)108)127-87(157)57(21-18-31-114-99(109)110)128-88(158)60(24-27-70(103)142)130-91(161)63(34-46(4)5)132-86(156)55(19-16-29-112-97(105)106)123-73(145)40-116-82(152)58(22-25-68(101)140)129-90(160)62(33-45(2)3)124-72(144)38-100/h39,44-53,55-67,76-77,138-139H,15-38,40-43,100H2,1-14H3,(H2,101,140)(H2,102,141)(H2,103,142)(H2,104,143)(H,111,118)(H,115,148)(H,116,152)(H,117,153)(H,119,149)(H,120,154)(H,121,155)(H,122,159)(H,123,145)(H,124,144)(H,125,146)(H,126,150)(H,127,157)(H,128,158)(H,129,160)(H,130,161)(H,131,165)(H,132,156)(H,133,162)(H,134,164)(H,135,151)(H,136,147)(H,137,163)(H,166,167)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t48-,49-,50-,51-,52-,53+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 4.34E+3n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50139982
PNG
(CHEMBL266189 | Q-G-R-L-Q-R-L-L-Q-A-S-G-N-H-A-A-G-I...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C94H163N33O28S/c1-16-47(10)73(90(152)124-62(34-46(8)9)89(151)127-74(51(14)129)91(153)119-58(92(154)155)27-30-156-15)126-72(136)40-107-75(137)48(11)111-76(138)49(12)113-84(146)63(35-52-37-104-42-110-52)123-88(150)64(36-69(99)133)115-71(135)39-109-79(141)65(41-128)125-77(139)50(13)112-80(142)56(22-25-67(97)131)117-86(148)60(32-44(4)5)122-87(149)61(33-45(6)7)121-82(144)55(20-18-29-106-94(102)103)116-83(145)57(23-26-68(98)132)118-85(147)59(31-43(2)3)120-81(143)54(19-17-28-105-93(100)101)114-70(134)38-108-78(140)53(95)21-24-66(96)130/h37,42-51,53-65,73-74,128-129H,16-36,38-41,95H2,1-15H3,(H2,96,130)(H2,97,131)(H2,98,132)(H2,99,133)(H,104,110)(H,107,137)(H,108,140)(H,109,141)(H,111,138)(H,112,142)(H,113,146)(H,114,134)(H,115,135)(H,116,145)(H,117,148)(H,118,147)(H,119,153)(H,120,143)(H,121,144)(H,122,149)(H,123,150)(H,124,152)(H,125,139)(H,126,136)(H,127,151)(H,154,155)(H4,100,101,105)(H4,102,103,106)/t47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,73-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.22E+3n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50139984
PNG
(CHEMBL429242 | R-L-Q-R-L-L-Q-AS-G-N-H-A-A-G-I-L-T-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C87H152N30O25S/c1-16-44(10)67(83(139)114-58(32-43(8)9)82(138)117-68(48(14)119)84(140)109-54(85(141)142)25-28-143-15)116-66(124)37-99-69(125)45(11)102-70(126)46(12)104-77(133)59(33-49-35-96-39-101-49)113-81(137)60(34-64(91)122)105-65(123)36-100-73(129)61(38-118)115-71(127)47(13)103-74(130)52(21-23-62(89)120)107-79(135)56(30-41(4)5)112-80(136)57(31-42(6)7)111-75(131)51(20-18-27-98-87(94)95)106-76(132)53(22-24-63(90)121)108-78(134)55(29-40(2)3)110-72(128)50(88)19-17-26-97-86(92)93/h35,39-48,50-61,67-68,118-119H,16-34,36-38,88H2,1-15H3,(H2,89,120)(H2,90,121)(H2,91,122)(H,96,101)(H,99,125)(H,100,129)(H,102,126)(H,103,130)(H,104,133)(H,105,123)(H,106,132)(H,107,135)(H,108,134)(H,109,140)(H,110,128)(H,111,131)(H,112,136)(H,113,137)(H,114,139)(H,115,127)(H,116,124)(H,117,138)(H,141,142)(H4,92,93,97)(H4,94,95,98)/t44-,45-,46-,47-,48+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-,68-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+6n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50139982
PNG
(CHEMBL266189 | Q-G-R-L-Q-R-L-L-Q-A-S-G-N-H-A-A-G-I...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C94H163N33O28S/c1-16-47(10)73(90(152)124-62(34-46(8)9)89(151)127-74(51(14)129)91(153)119-58(92(154)155)27-30-156-15)126-72(136)40-107-75(137)48(11)111-76(138)49(12)113-84(146)63(35-52-37-104-42-110-52)123-88(150)64(36-69(99)133)115-71(135)39-109-79(141)65(41-128)125-77(139)50(13)112-80(142)56(22-25-67(97)131)117-86(148)60(32-44(4)5)122-87(149)61(33-45(6)7)121-82(144)55(20-18-29-106-94(102)103)116-83(145)57(23-26-68(98)132)118-85(147)59(31-43(2)3)120-81(143)54(19-17-28-105-93(100)101)114-70(134)38-108-78(140)53(95)21-24-66(96)130/h37,42-51,53-65,73-74,128-129H,16-36,38-41,95H2,1-15H3,(H2,96,130)(H2,97,131)(H2,98,132)(H2,99,133)(H,104,110)(H,107,137)(H,108,140)(H,109,141)(H,111,138)(H,112,142)(H,113,146)(H,114,134)(H,115,135)(H,116,145)(H,117,148)(H,118,147)(H,119,153)(H,120,143)(H,121,144)(H,122,149)(H,123,150)(H,124,152)(H,125,139)(H,126,136)(H,127,151)(H,154,155)(H4,100,101,105)(H4,102,103,106)/t47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,73-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.22E+4n/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program


J Med Chem 47: 1153-60 (2004)


Article DOI: 10.1021/jm030982t
BindingDB Entry DOI: 10.7270/Q2WD400B
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 1.30n/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Abilitiy to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)


J Med Chem 38: 3669-75 (1995)


Article DOI: 10.1021/jm00018a028
BindingDB Entry DOI: 10.7270/Q23777RC
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 12n/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)


J Med Chem 38: 3669-75 (1995)


Article DOI: 10.1021/jm00018a028
BindingDB Entry DOI: 10.7270/Q23777RC
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in binding of [125I]-C5a to human polymorphonuclear cells (PMNs)


J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair