Details of the Drug

General Information of Drug (ID: DMOEIYQ)

Drug Name
Endothelin-2
Synonyms Endothelin 2, human; ET-2; CHEMBL3774897; Endothelin-2; endothelin-2 human; Endothelin 2 human; GTPL990
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2546.9
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 46
Hydrogen Bond Donor Count (hbonddonor) 33
Hydrogen Bond Acceptor Count (hbondacc) 39
Chemical Identifiers
Formula
C115H160N26O32S4
IUPAC Name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CO)CC8=CNC9=CC=CC=C98)CC(C)C)CC(=O)O)CCCCN)CCC(=O)O)CO)N
InChI
InChI=1S/C115H160N26O32S4/c1-11-59(9)93(113(170)132-82(115(172)173)41-64-46-120-71-27-19-17-25-68(64)71)141-114(171)94(60(10)12-2)140-105(162)81(44-91(150)151)130-99(156)75(37-57(5)6)125-103(160)79(42-65-47-118-55-121-65)128-109(166)86-52-175-174-51-69(117)95(152)133-83(48-142)108(165)138-87-53-176-177-54-88(111(168)139-92(58(7)8)112(169)131-77(39-62-29-31-66(145)32-30-62)100(157)126-76(101(158)137-86)38-61-22-14-13-15-23-61)136-97(154)73(33-34-89(146)147)123-96(153)72(28-20-21-35-116)122-104(161)80(43-90(148)149)129-98(155)74(36-56(3)4)124-102(159)78(40-63-45-119-70-26-18-16-24-67(63)70)127-106(163)84(49-143)134-107(164)85(50-144)135-110(87)167/h13-19,22-27,29-32,45-47,55-60,69,72-88,92-94,119-120,142-145H,11-12,20-21,28,33-44,48-54,116-117H2,1-10H3,(H,118,121)(H,122,161)(H,123,153)(H,124,159)(H,125,160)(H,126,157)(H,127,163)(H,128,166)(H,129,155)(H,130,156)(H,131,169)(H,132,170)(H,133,152)(H,134,164)(H,135,167)(H,136,154)(H,137,158)(H,138,165)(H,139,168)(H,140,162)(H,141,171)(H,146,147)(H,148,149)(H,150,151)(H,172,173)/t59-,60-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,92-,93-,94-/m0/s1
InChIKey
MLFJHYIHIKEBTQ-IYRKOGFYSA-N
Cross-matching ID
PubChem CID
16219332
TTD ID
D0F6TS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 990).
2 5-OHKF and NorKA, depsipeptides from a Hawaiian collection of Bryopsis pennata: binding properties for NorKA to the human neuropeptide Y Y1 receptor. J Nat Prod. 2009 Dec;72(12):2172-6.