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Ligand

NameBDBM50314039
Molecular formulaC208H319N49O64S
IUPAC name(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-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]-6-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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]-1-oxohexan-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-(diaminomethylideneamino)-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-oxohexan-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 weight4562.18
Hydrogen bond acceptor69
Hydrogen bond donor58
XlogP-13.1
SynonymsN/A
Inchi KeyYJBSGBAAKQPYPO-LKFFTBIGSA-N
Inchi IDInChI=1S/C208H319N49O64S/c1-19-107(10)169(199(314)237-134(60-67-166(283)284)185(300)241-140(84-115-90-219-125-42-27-26-41-119(115)125)189(304)239-136(79-103(2)3)187(302)229-127(44-29-31-72-217-156(269)62-50-108(11)121-53-54-122-120-52-51-116-85-118(265)68-70-207(116,16)123(120)87-153(266)208(121,122)17)180(295)242-141(88-155(212)268)176(291)222-92-157(270)220-96-161(274)254-74-33-46-148(254)195(310)247-145(99-260)194(309)246-144(98-259)177(292)224-93-158(271)226-110(13)202(317)256-76-35-48-150(256)204(319)257-77-36-49-151(257)203(318)255-75-34-47-149(255)196(311)245-143(97-258)172(213)287)252-190(305)138(82-113-37-22-20-23-38-113)240-188(303)137(80-104(4)5)238-181(296)128(45-32-73-218-206(214)215)236-198(313)168(106(8)9)251-173(288)109(12)227-178(293)131(57-64-163(277)278)232-183(298)132(58-65-164(279)280)233-184(299)133(59-66-165(281)282)234-186(301)135(69-78-322-18)235-182(297)130(55-61-154(211)267)231-179(294)126(43-28-30-71-209)230-192(307)146(100-261)248-197(312)152(81-105(6)7)321-205(320)142(89-167(285)286)244-193(308)147(101-262)249-201(316)171(112(15)264)253-191(306)139(83-114-39-24-21-25-40-114)243-200(315)170(111(14)263)250-160(273)95-223-175(290)129(56-63-162(275)276)228-159(272)94-221-174(289)124(210)86-117-91-216-102-225-117/h20-27,37-42,90-91,102-112,116,118,120-124,126-153,168-171,219,258-266H,19,28-36,43-89,92-101,209-210H2,1-18H3,(H2,211,267)(H2,212,268)(H2,213,287)(H,216,225)(H,217,269)(H,220,270)(H,221,289)(H,222,291)(H,223,290)(H,224,292)(H,226,271)(H,227,293)(H,228,272)(H,229,302)(H,230,307)(H,231,294)(H,232,298)(H,233,299)(H,234,301)(H,235,297)(H,236,313)(H,237,314)(H,238,296)(H,239,304)(H,240,303)(H,241,300)(H,242,295)(H,243,315)(H,244,308)(H,245,311)(H,246,309)(H,247,310)(H,248,312)(H,249,316)(H,250,273)(H,251,288)(H,252,305)(H,253,306)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,214,215,218)/t107-,108+,109-,110-,111+,112+,116+,118+,120-,121+,122-,123-,124-,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-,152-,153-,168-,169-,170-,171-,207-,208+/m0/s1
PubChem CID91937077
ChEMBLCHEMBL1092706
IUPHARN/A
BindingDB50314039
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
411377Glucagon-like peptide 1 receptorP32301Glp1rRattus norvegicus (Rat)463

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