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Ligand

NameCID 46883764
Molecular formulaC232H357N49O69S
IUPAC name(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-6-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-6-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Molecular weight4968.74
Hydrogen bond acceptor73
Hydrogen bond donor63
XlogP-7.8
SynonymsN/A
Inchi KeyHSICODBTBJNHNL-MZWQANJSSA-N
Inchi IDInChI=1S/C232H357N49O69S/c1-22-118(10)191(221(343)261-150(64-72-186(312)313)207(329)265-156(91-127-101-243-141-45-30-29-44-133(127)141)211(333)263-152(86-114(2)3)209(331)253-143(47-32-34-79-241-176(298)67-54-120(12)135-56-58-137-189-139(98-172(294)232(135,137)20)230(18)77-74-132(290)93-129(230)95-169(189)292)202(324)266-157(99-174(235)296)198(320)246-103-177(299)244-107-181(303)278-81-36-49-164(278)217(339)271-161(110-284)216(338)270-160(109-283)199(321)248-104-178(300)250-122(14)224(346)280-83-38-51-166(280)226(348)281-84-39-52-167(281)225(347)279-82-37-50-165(279)218(340)269-159(108-282)194(236)316)276-212(334)154(89-125-40-25-23-26-41-125)264-210(332)153(87-115(4)5)262-203(325)144(48-35-80-242-228(237)238)260-220(342)190(117(8)9)275-195(317)121(13)251-200(322)147(61-69-183(306)307)256-205(327)148(62-70-184(308)309)257-206(328)149(63-71-185(310)311)258-208(330)151(75-85-351-21)259-204(326)146(59-65-173(234)295)255-201(323)142(46-31-33-78-240-175(297)66-53-119(11)134-55-57-136-188-138(97-171(293)231(134,136)19)229(17)76-73-131(289)92-128(229)94-168(188)291)254-214(336)162(111-285)272-219(341)170(88-116(6)7)350-227(349)158(100-187(314)315)268-215(337)163(112-286)273-223(345)193(124(16)288)277-213(335)155(90-126-42-27-24-28-43-126)267-222(344)192(123(15)287)274-180(302)106-247-197(319)145(60-68-182(304)305)252-179(301)105-245-196(318)140(233)96-130-102-239-113-249-130/h23-30,40-45,101-102,113-124,128-129,131-132,134-140,142-172,188-193,243,282-294H,22,31-39,46-100,103-112,233H2,1-21H3,(H2,234,295)(H2,235,296)(H2,236,316)(H,239,249)(H,240,297)(H,241,298)(H,244,299)(H,245,318)(H,246,320)(H,247,319)(H,248,321)(H,250,300)(H,251,322)(H,252,301)(H,253,331)(H,254,336)(H,255,323)(H,256,327)(H,257,328)(H,258,330)(H,259,326)(H,260,342)(H,261,343)(H,262,325)(H,263,333)(H,264,332)(H,265,329)(H,266,324)(H,267,344)(H,268,337)(H,269,340)(H,270,338)(H,271,339)(H,272,341)(H,273,345)(H,274,302)(H,275,317)(H,276,334)(H,277,335)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H4,237,238,242)/t118-,119+,120+,121-,122-,123+,124+,128-,129-,131+,132+,134+,135+,136-,137-,138-,139-,140-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168+,169+,170-,171-,172-,188-,189-,190-,191-,192-,193-,229-,230-,231+,232+/m0/s1
PubChem CID46883764
ChEMBLCHEMBL1092705
IUPHARN/A
BindingDB50314038
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
122804Glucagon-like peptide 1 receptorP32301Glp1rRattus norvegicus (Rat)463

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