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Ligand

NameCHEMBL3315145
Molecular formulaC52H65N11O11S3
IUPAC name(2S)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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 weight1116.34
Hydrogen bond acceptor17
Hydrogen bond donor12
XlogP-1.8
SynonymsBDBM50048698
Inchi KeyIWWHDXWKVFMHKP-CZRYUMOFSA-N
Inchi IDInChI=1S/C52H65N11O11S3/c1-27(2)42(51(73)74)62-49(71)38-26-75-77-52(3,4)43(63-44(66)31(54)23-41(64)65)50(72)60-35(21-28-13-6-5-7-14-28)46(68)58-36(22-29-25-55-32-16-9-8-15-30(29)32)47(69)57-34(18-12-20-53)45(67)59-37(48(70)61-38)24-40-56-33-17-10-11-19-39(33)76-40/h5-11,13-17,19,25,27,31,34-38,42-43,55H,12,18,20-24,26,53-54H2,1-4H3,(H,57,69)(H,58,68)(H,59,67)(H,60,72)(H,61,70)(H,62,71)(H,63,66)(H,64,65)(H,73,74)/t31-,34-,35-,36+,37-,38-,42-,43+/m0/s1
PubChem CID118708010
ChEMBLCHEMBL3315145
IUPHARN/A
BindingDB50048698
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
447362Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386
447363Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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