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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	CHEMBL2369454
Molecular formula	C136H228N42O38
IUPAC name	(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]butanediamide
Molecular weight	3059.58
Hydrogen bond acceptor	43
Hydrogen bond donor	44
XlogP	-9.9
Synonyms	BDBM50000747 [Arg-Leu-Ala-Gly-Leu-Leu-Ser-Arg-Ser-Gly-Gly-Val-Val-Lys-Asn-Asn-Phe-Val-Pro-Thr-Asn-Val-Gly-Ser-Lys-Ala-Phe-NH2] hCG
Inchi Key	IXKHEVJPUUINGC-LUUPEORNSA-N
Inchi ID	InChI=1S/C136H228N42O38/c1-64(2)49-84(157-99(188)59-151-110(192)72(17)154-118(200)85(50-65(3)4)164-116(198)81(41-32-46-148-135(144)145)159-111(193)74(19)156-132(214)107(75(20)182)177-128(210)102(142)67(7)8)119(201)165-86(51-66(5)6)120(202)171-93(63-181)126(208)161-82(42-33-47-149-136(146)147)117(199)170-91(61-179)113(195)152-57-98(187)150-58-101(190)172-104(69(11)12)131(213)174-105(70(13)14)130(212)162-80(40-29-31-45-138)115(197)167-88(54-95(139)184)122(204)168-89(55-96(140)185)121(203)166-87(53-78-37-26-23-27-38-78)123(205)175-106(71(15)16)134(216)178-48-34-43-94(178)127(209)176-108(76(21)183)133(215)169-90(56-97(141)186)124(206)173-103(68(9)10)129(211)153-60-100(189)158-92(62-180)125(207)160-79(39-28-30-44-137)114(196)155-73(18)112(194)163-83(109(143)191)52-77-35-24-22-25-36-77/h22-27,35-38,64-76,79-94,102-108,179-183H,28-34,39-63,137-138,142H2,1-21H3,(H2,139,184)(H2,140,185)(H2,141,186)(H2,143,191)(H,150,187)(H,151,192)(H,152,195)(H,153,211)(H,154,200)(H,155,196)(H,156,214)(H,157,188)(H,158,189)(H,159,193)(H,160,207)(H,161,208)(H,162,212)(H,163,194)(H,164,198)(H,165,201)(H,166,203)(H,167,197)(H,168,204)(H,169,215)(H,170,199)(H,171,202)(H,172,190)(H,173,206)(H,174,213)(H,175,205)(H,176,209)(H,177,210)(H4,144,145,148)(H4,146,147,149)/t72-,73-,74-,75+,76+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,102-,103-,104-,105-,106-,107-,108-/m0/s1
PubChem CID	73346897
ChEMBL	CHEMBL2369454
IUPHAR	N/A
BindingDB	50000747
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
144071	Calcitonin gene-related peptide type 1 receptor	Q16602	CALCRL	Homo sapiens (Human)	461
144072	Calcitonin gene-related peptide type 1 receptor	Q63118	Calcrl	Rattus norvegicus (Rat)	464

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