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Ligand

NameBDBM50203786
Molecular formulaC75H105N23O18
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-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-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 weight1616.81
Hydrogen bond acceptor21
Hydrogen bond donor22
XlogP-4.4
SynonymsN/A
Inchi KeyAAIHCJSDZWIIQR-IOCMDPNHSA-N
Inchi IDInChI=1S/C75H105N23O18/c1-38(2)24-46(76)74(116)98-23-11-17-58(98)73(115)96-56(32-61(79)103)70(112)91-51(27-41-18-20-44(100)21-19-41)67(109)94-54(30-59(77)101)69(111)92-52(28-42-33-85-47-15-9-8-14-45(42)47)68(110)95-55(31-60(78)102)71(113)97-57(36-99)72(114)93-53(29-43-34-83-37-87-43)64(106)86-35-62(104)88-50(25-39(3)4)66(108)89-48(16-10-22-84-75(81)82)65(107)90-49(63(80)105)26-40-12-6-5-7-13-40/h5-9,12-15,18-21,33-34,37-39,46,48-58,85,99-100H,10-11,16-17,22-32,35-36,76H2,1-4H3,(H2,77,101)(H2,78,102)(H2,79,103)(H2,80,105)(H,83,87)(H,86,106)(H,88,104)(H,89,108)(H,90,107)(H,91,112)(H,92,111)(H,93,114)(H,94,109)(H,95,110)(H,96,115)(H,97,113)(H4,81,82,84)/t46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
PubChem CID91970981
ChEMBLCHEMBL375006
IUPHARN/A
BindingDB50203786
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
225KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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