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GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	BDBM50327888
Molecular formula	C129H208N42O40S2
IUPAC name	(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R)-10-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-7-(hydroxymethyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
Molecular weight	3051.46
Hydrogen bond acceptor	47
Hydrogen bond donor	46
XlogP	-14.2
Synonyms	N/A
Inchi Key	HZIIFOFEPLDDNI-GDBVFDKBSA-N
Inchi ID	InChI=1S/C129H208N42O40S2/c1-59(2)39-78(119(204)171-100(64(11)12)102(134)187)149-96(181)50-145-105(190)75(30-33-93(131)178)153-112(197)81(42-62(7)8)159-115(200)82(43-63(9)10)158-108(193)73(24-19-37-143-128(137)138)151-110(195)76(31-34-94(132)179)154-113(198)79(40-60(3)4)156-107(192)72(23-18-36-142-127(135)136)150-103(188)65(13)148-120(205)87(52-172)165-118(203)86(48-99(185)186)162-111(196)77(32-35-95(133)180)155-114(199)80(41-61(5)6)157-109(194)74(25-20-38-144-129(139)140)152-121(206)89(54-174)166-116(201)83(45-68-26-28-70(177)29-27-68)160-124(209)91-56-212-213-57-92(125(210)167-90(55-175)123(208)169-91)168-117(202)84(44-67-21-16-15-17-22-67)163-126(211)101(66(14)176)170-97(182)51-146-106(191)85(47-98(183)184)161-122(207)88(53-173)164-104(189)71(130)46-69-49-141-58-147-69/h15-17,21-22,26-29,49,58-66,71-92,100-101,172-177H,18-20,23-25,30-48,50-57,130H2,1-14H3,(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,187)(H,141,147)(H,145,190)(H,146,191)(H,148,205)(H,149,181)(H,150,188)(H,151,195)(H,152,206)(H,153,197)(H,154,198)(H,155,199)(H,156,192)(H,157,194)(H,158,193)(H,159,200)(H,160,209)(H,161,207)(H,162,196)(H,163,211)(H,164,189)(H,165,203)(H,166,201)(H,167,210)(H,168,202)(H,169,208)(H,170,182)(H,171,204)(H,183,184)(H,185,186)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,100-,101-/m0/s1
PubChem CID	91933419
ChEMBL	CHEMBL1256314
IUPHAR	N/A
BindingDB	50327888
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This 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

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
127736	Secretin receptor	P47872	SCTR	Homo sapiens (Human)	440

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