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Ligand

NameCHEMBL2369464
Molecular formulaC124H207N39O34
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-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 weight2788.26
Hydrogen bond acceptor39
Hydrogen bond donor40
XlogP-9.5
SynonymsBDBM50000744
[Val-Thr-Ala-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] hC
Inchi KeyVJLZYJBCZSISPS-NYGPCNNISA-N
Inchi IDInChI=1S/C124H207N39O34/c1-60(2)45-77(144-92(172)55-139-101(176)67(15)142-108(183)78(46-61(3)4)150-103(178)72(127)35-28-42-136-123(132)133)109(184)151-79(47-62(5)6)110(185)157-86(59-166)116(191)147-75(38-29-43-137-124(134)135)107(182)156-84(57-164)104(179)140-53-91(171)138-54-94(174)158-96(64(9)10)120(195)160-97(65(11)12)119(194)148-74(37-25-27-41-126)106(181)153-81(50-88(128)168)112(187)154-82(51-89(129)169)111(186)152-80(49-71-33-22-19-23-34-71)113(188)161-98(66(13)14)122(197)163-44-30-39-87(163)117(192)162-99(69(17)167)121(196)155-83(52-90(130)170)114(189)159-95(63(7)8)118(193)141-56-93(173)145-85(58-165)115(190)146-73(36-24-26-40-125)105(180)143-68(16)102(177)149-76(100(131)175)48-70-31-20-18-21-32-70/h18-23,31-34,60-69,72-87,95-99,164-167H,24-30,35-59,125-127H2,1-17H3,(H2,128,168)(H2,129,169)(H2,130,170)(H2,131,175)(H,138,171)(H,139,176)(H,140,179)(H,141,193)(H,142,183)(H,143,180)(H,144,172)(H,145,173)(H,146,190)(H,147,191)(H,148,194)(H,149,177)(H,150,178)(H,151,184)(H,152,186)(H,153,181)(H,154,187)(H,155,196)(H,156,182)(H,157,185)(H,158,174)(H,159,189)(H,160,195)(H,161,188)(H,162,192)(H4,132,133,136)(H4,134,135,137)/t67-,68-,69+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-,96-,97-,98-,99-/m0/s1
PubChem CID73356030
ChEMBLCHEMBL2369464
IUPHARN/A
BindingDB50000744
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
356655Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461
356656Calcitonin gene-related peptide type 1 receptorQ63118CalcrlRattus norvegicus (Rat)464

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