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Ligand

NameCHEMBL509042
Molecular formulaC60H72N10O10S2
IUPAC name(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Molecular weight1157.42
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP3.3
SynonymsBDBM50413771
Inchi KeyMVVHNWQIPALKMV-LIAWXVJMSA-N
Inchi IDInChI=1S/C60H72N10O10S2/c1-34(2)50(59(79)80)69-57(77)49-33-81-82-60(3,4)51(70-52(72)43(62)28-37-20-23-38-15-8-9-16-39(38)27-37)58(78)67-47(29-35-13-6-5-7-14-35)54(74)66-48(31-40-32-63-44-18-11-10-17-42(40)44)56(76)64-45(19-12-26-61)53(73)65-46(55(75)68-49)30-36-21-24-41(71)25-22-36/h5-11,13-18,20-25,27,32,34,43,45-51,63,71H,12,19,26,28-31,33,61-62H2,1-4H3,(H,64,76)(H,65,73)(H,66,74)(H,67,78)(H,68,75)(H,69,77)(H,70,72)(H,79,80)/t43-,45-,46-,47-,48+,49-,50-,51-/m0/s1
PubChem CID44574153
ChEMBLCHEMBL509042
IUPHARN/A
BindingDB50413771
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
215453Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389
215454Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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