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Name | CHEMBL2369452 |
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Molecular formula | C130H214N42O35 |
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-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 weight | 2925.4 |
Hydrogen bond acceptor | 41 |
Hydrogen bond donor | 42 |
XlogP | -9.9 |
Synonyms | BDBM50000742 [His-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 | GCNXVNQFRGRXPR-SNDKDGQYSA-N |
Inchi ID | InChI=1S/C130H214N42O35/c1-63(2)45-82(152-97(181)57-146-106(185)70(15)150-114(193)83(46-64(3)4)159-112(191)79(37-28-42-143-129(138)139)154-108(187)76(133)50-75-54-142-62-149-75)115(194)160-84(47-65(5)6)116(195)166-91(61-175)122(201)156-80(38-29-43-144-130(140)141)113(192)165-89(59-173)109(188)147-55-96(180)145-56-99(183)167-101(67(9)10)126(205)169-102(68(11)12)125(204)157-78(36-25-27-41-132)111(190)162-86(51-93(134)177)118(197)163-87(52-94(135)178)117(196)161-85(49-74-33-22-19-23-34-74)119(198)170-103(69(13)14)128(207)172-44-30-39-92(172)123(202)171-104(72(17)176)127(206)164-88(53-95(136)179)120(199)168-100(66(7)8)124(203)148-58-98(182)153-90(60-174)121(200)155-77(35-24-26-40-131)110(189)151-71(16)107(186)158-81(105(137)184)48-73-31-20-18-21-32-73/h18-23,31-34,54,62-72,76-92,100-104,173-176H,24-30,35-53,55-61,131-133H2,1-17H3,(H2,134,177)(H2,135,178)(H2,136,179)(H2,137,184)(H,142,149)(H,145,180)(H,146,185)(H,147,188)(H,148,203)(H,150,193)(H,151,189)(H,152,181)(H,153,182)(H,154,187)(H,155,200)(H,156,201)(H,157,204)(H,158,186)(H,159,191)(H,160,194)(H,161,196)(H,162,190)(H,163,197)(H,164,206)(H,165,192)(H,166,195)(H,167,183)(H,168,199)(H,169,205)(H,170,198)(H,171,202)(H4,138,139,143)(H4,140,141,144)/t70-,71-,72+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,100-,101-,102-,103-,104-/m0/s1 |
PubChem CID | 73352946 |
ChEMBL | CHEMBL2369452 |
IUPHAR | N/A |
BindingDB | 50000742 |
DrugBank | N/A |
Structure | |
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. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
93106 | Calcitonin gene-related peptide type 1 receptor | Q16602 | CALCRL | Homo sapiens (Human) | 461 |
93107 | Calcitonin gene-related peptide type 1 receptor | Q63118 | Calcrl | Rattus norvegicus (Rat) | 464 |
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