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Name | CID 44139714 |
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Molecular formula | C141H224N40O37S |
IUPAC name | (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid |
Molecular weight | 3103.65 |
Hydrogen bond acceptor | 45 |
Hydrogen bond donor | 47 |
XlogP | -7.2 |
Synonyms | N/A |
Inchi Key | UPJDESCBEXPSAF-LQFHJQIPSA-N |
Inchi ID | InChI=1S/C141H224N40O37S/c1-17-75(10)112(178-108(190)66-155-115(194)76(11)158-133(212)104(67-182)175-119(198)89(145)63-85-65-152-70-156-85)138(217)173-102(59-81-29-19-18-20-30-81)132(211)181-113(80(15)185)139(218)174-103(64-109(191)192)131(210)177-106(69-184)135(214)172-101(62-84-40-46-88(188)47-41-84)130(209)176-105(68-183)134(213)164-94(35-28-55-154-141(150)151)125(204)170-99(60-82-36-42-86(186)43-37-82)128(207)163-93(34-27-54-153-140(148)149)123(202)161-90(31-21-24-51-142)121(200)165-95(48-49-107(146)189)126(205)166-96(50-56-219-16)120(199)159-79(14)118(197)179-110(73(6)7)136(215)167-92(33-23-26-53-144)122(201)162-91(32-22-25-52-143)124(203)171-100(61-83-38-44-87(187)45-39-83)129(208)169-98(58-72(4)5)127(206)160-77(12)116(195)157-78(13)117(196)180-111(74(8)9)137(216)168-97(114(147)193)57-71(2)3/h18-20,29-30,36-47,65,70-80,89-106,110-113,182-188H,17,21-28,31-35,48-64,66-69,142-145H2,1-16H3,(H2,146,189)(H2,147,193)(H,152,156)(H,155,194)(H,157,195)(H,158,212)(H,159,199)(H,160,206)(H,161,202)(H,162,201)(H,163,207)(H,164,213)(H,165,200)(H,166,205)(H,167,215)(H,168,216)(H,169,208)(H,170,204)(H,171,203)(H,172,214)(H,173,217)(H,174,218)(H,175,198)(H,176,209)(H,177,210)(H,178,190)(H,179,197)(H,180,196)(H,181,211)(H,191,192)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,110-,111-,112-,113-/m0/s1 |
PubChem CID | 44139714 |
ChEMBL | CHEMBL500706 |
IUPHAR | N/A |
BindingDB | 50250024 |
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 |
---|---|---|---|---|---|
342302 | Pituitary adenylate cyclase-activating polypeptide type I receptor | P41586 | ADCYAP1R1 | Homo sapiens (Human) | 468 |
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