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Ligand

NameCHEMBL436879
Molecular formulaC69H108N18O13S
IUPAC name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-propylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight1429.8
Hydrogen bond acceptor17
Hydrogen bond donor14
XlogP-0.5
SynonymsN/A
Inchi KeyCCDVRCVSRGFCLU-FUGJMIFVSA-N
Inchi IDInChI=1S/C69H108N18O13S/c1-5-31-69(67(100)84-50(39-42(2)3)60(93)78-46(57(74)90)30-38-101-4)32-17-37-87(69)66(99)52(41-44-20-10-7-11-21-44)83-61(94)51(40-43-18-8-6-9-19-43)82-59(92)47(26-28-55(72)88)79-58(91)48(27-29-56(73)89)80-62(95)54-25-16-36-86(54)65(98)49(23-12-13-33-70)81-63(96)53-24-15-35-85(53)64(97)45(71)22-14-34-77-68(75)76/h6-11,18-21,42,45-54H,5,12-17,22-41,70-71H2,1-4H3,(H2,72,88)(H2,73,89)(H2,74,90)(H,78,93)(H,79,91)(H,80,95)(H,81,96)(H,82,92)(H,83,94)(H,84,100)(H4,75,76,77)/t45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,69-/m0/s1
PubChem CID44297677
ChEMBLCHEMBL436879
IUPHARN/A
BindingDBN/A
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
38491Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
38492Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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