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Ligand

NameCHEMBL3104466
Molecular formulaC48H63N9O10S2
IUPAC name(2S)-2-[[(3S,6R,11R,14S,17S,20S)-17-(4-aminobutyl)-6-[[(2S)-2-aminopropanoyl]amino]-3-benzyl-14-[(4-hydroxyphenyl)methyl]-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazatricyclo[18.8.0.022,27]octacosa-22,24,26-triene-11-carbonyl]amino]-3-methylbutanoic acid
Molecular weight990.205
Hydrogen bond acceptor14
Hydrogen bond donor10
XlogP-0.2
SynonymsBDBM50445368
Inchi KeyDBXRUVMQELKXAA-RTDQNSAVSA-N
Inchi IDInChI=1S/C48H63N9O10S2/c1-27(2)40(48(66)67)56-45(63)38-26-69-68-25-37(54-41(59)28(3)50)44(62)53-36(22-29-11-5-4-6-12-29)47(65)57-24-32-14-8-7-13-31(32)23-39(57)46(64)51-34(15-9-10-20-49)42(60)52-35(43(61)55-38)21-30-16-18-33(58)19-17-30/h4-8,11-14,16-19,27-28,34-40,58H,9-10,15,20-26,49-50H2,1-3H3,(H,51,64)(H,52,60)(H,53,62)(H,54,59)(H,55,61)(H,56,63)(H,66,67)/t28-,34-,35-,36-,37-,38-,39-,40-/m0/s1
PubChem CID72792690
ChEMBLCHEMBL3104466
IUPHARN/A
BindingDB50445368
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
56105Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389
56106Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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