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Ligand

NameBDBM50106532
Molecular formulaC64H78N14O14S2
IUPAC name(2S)-2-[[(4S,7R,10S,13R,16S,19R,22S,25R)-25-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular weight1331.53
Hydrogen bond acceptor18
Hydrogen bond donor17
XlogP-0.7
SynonymsTyr-c[Cys-Arg-Phe-Phe-Asn-Ala-Phe-Cys]-Tyr-NH2
Inchi KeyAPFPHAVFJHEWIE-MDWBWEIESA-N
Inchi IDInChI=1S/C64H78N14O14S2/c1-36-54(82)72-46(29-37-12-5-2-6-13-37)60(88)78-52(62(90)76-50(63(91)92)32-41-21-25-43(80)26-22-41)35-94-93-34-51(77-55(83)44(65)28-40-19-23-42(79)24-20-40)61(89)71-45(18-11-27-69-64(67)68)56(84)73-47(30-38-14-7-3-8-15-38)58(86)74-48(31-39-16-9-4-10-17-39)59(87)75-49(33-53(66)81)57(85)70-36/h2-10,12-17,19-26,36,44-52,79-80H,11,18,27-35,65H2,1H3,(H2,66,81)(H,70,85)(H,71,89)(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,90)(H,77,83)(H,78,88)(H,91,92)(H4,67,68,69)/t36-,44-,45-,46+,47+,48-,49+,50-,51-,52+/m0/s1
PubChem CID91931817
ChEMBLCHEMBL407346
IUPHARN/A
BindingDB50106532
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
10924Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
10923Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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