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Ligand

NameCHEMBL2369458
Molecular formulaC138H228N44O37
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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)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 weight3095.61
Hydrogen bond acceptor43
Hydrogen bond donor44
XlogP-9.5
SynonymsBDBM50000749
[Val-Thr-His-Arg-Ala-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] hC
Inchi KeyFACGUYJHYUNUOH-PLWLEYHWSA-N
Inchi IDInChI=1S/C138H228N44O37/c1-66(2)48-86(161-102(191)60-154-112(195)74(17)158-120(203)87(49-67(3)4)169-118(201)83(40-31-45-151-137(146)147)163-123(206)90(53-80-57-150-65-157-80)168-114(197)76(19)160-131(214)105(144)69(7)8)121(204)170-88(50-68(5)6)122(205)176-96(64-185)129(212)165-84(41-32-46-152-138(148)149)119(202)175-94(62-183)115(198)155-58-101(190)153-59-104(193)177-107(71(11)12)134(217)179-108(72(13)14)133(216)166-82(39-28-30-44-140)117(200)172-91(54-98(141)187)125(208)173-92(55-99(142)188)124(207)171-89(52-79-36-25-22-26-37-79)126(209)180-109(73(15)16)136(219)182-47-33-42-97(182)130(213)181-110(77(20)186)135(218)174-93(56-100(143)189)127(210)178-106(70(9)10)132(215)156-61-103(192)162-95(63-184)128(211)164-81(38-27-29-43-139)116(199)159-75(18)113(196)167-85(111(145)194)51-78-34-23-21-24-35-78/h21-26,34-37,57,65-77,81-97,105-110,183-186H,27-33,38-56,58-64,139-140,144H2,1-20H3,(H2,141,187)(H2,142,188)(H2,143,189)(H2,145,194)(H,150,157)(H,153,190)(H,154,195)(H,155,198)(H,156,215)(H,158,203)(H,159,199)(H,160,214)(H,161,191)(H,162,192)(H,163,206)(H,164,211)(H,165,212)(H,166,216)(H,167,196)(H,168,197)(H,169,201)(H,170,204)(H,171,207)(H,172,200)(H,173,208)(H,174,218)(H,175,202)(H,176,205)(H,177,193)(H,178,210)(H,179,217)(H,180,209)(H,181,213)(H4,146,147,151)(H4,148,149,152)/t74-,75-,76-,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-,108-,109-,110-/m0/s1
PubChem CID73348402
ChEMBLCHEMBL2369458
IUPHARN/A
BindingDB50000749
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
73271Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461
73272Calcitonin gene-related peptide type 1 receptorQ63118CalcrlRattus norvegicus (Rat)464

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