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Ligand

NameBDBM50203804
Molecular formulaC75H110N24O18
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
Molecular weight1635.85
Hydrogen bond acceptor21
Hydrogen bond donor23
XlogP-5.7
SynonymsN/A
Inchi KeyACYFXTRDZDRFKU-TZMVSQBHSA-N
Inchi IDInChI=1S/C75H110N24O18/c1-38(2)27-45(76)73(117)99-26-12-19-57(99)72(116)97-55(34-60(79)104)69(113)93-51(30-41-20-22-43(101)23-21-41)66(110)95-53(32-58(77)102)68(112)94-52(31-42-35-87-46-16-9-8-15-44(42)46)67(111)96-54(33-59(78)103)70(114)98-56(37-100)71(115)92-50(29-40-13-6-5-7-14-40)63(107)88-36-61(105)89-49(28-39(3)4)65(109)91-48(18-11-25-86-75(83)84)64(108)90-47(62(80)106)17-10-24-85-74(81)82/h5-9,13-16,20-23,35,38-39,45,47-57,87,100-101H,10-12,17-19,24-34,36-37,76H2,1-4H3,(H2,77,102)(H2,78,103)(H2,79,104)(H2,80,106)(H,88,107)(H,89,105)(H,90,108)(H,91,109)(H,92,115)(H,93,113)(H,94,112)(H,95,110)(H,96,111)(H,97,116)(H,98,114)(H4,81,82,85)(H4,83,84,86)/t45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
PubChem CID91970994
ChEMBLCHEMBL426552
IUPHARN/A
BindingDB50203804
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
2028KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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