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Ligand

NameCHEMBL414350
Molecular formulaC68H91ClN16O15
IUPAC name(2R,8R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,10,14,17-tetraoxo-1,4,9,13-tetrazacycloheptadecane-8-carboxamide
Molecular weight1408.02
Hydrogen bond acceptor16
Hydrogen bond donor16
XlogP0.5
Synonymscyclo(1,1''-3)Ac-D-Asp (beta-Ala)-D-Cpa-D-Orn-Ser-Tyr-D-Nal-Leu-Arg-Pro-D-Ala-NH2
BDBM50085742
Inchi KeyATXBPKZAHVNQKF-CDSCWMBDSA-N
Inchi IDInChI=1S/C68H91ClN16O15/c1-37(2)30-49(61(94)79-48(13-8-27-75-68(71)72)67(100)85-29-9-14-55(85)66(99)76-38(3)58(70)91)80-63(96)52(34-42-15-20-43-10-5-6-11-44(43)31-42)82-62(95)51(33-41-18-23-46(88)24-19-41)83-65(98)54(36-86)84-60(93)47-12-7-26-74-59(92)50(32-40-16-21-45(69)22-17-40)81-64(97)53(77-39(4)87)35-57(90)73-28-25-56(89)78-47/h5-6,10-11,15-24,31,37-38,47-55,86,88H,7-9,12-14,25-30,32-36H2,1-4H3,(H2,70,91)(H,73,90)(H,74,92)(H,76,99)(H,77,87)(H,78,89)(H,79,94)(H,80,96)(H,81,97)(H,82,95)(H,83,98)(H,84,93)(H4,71,72,75)/t38?,47-,48+,49-,50-,51+,52?,53?,54+,55-/m1/s1
PubChem CID44379648
ChEMBLN/A
IUPHARN/A
BindingDB50085742
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
14393Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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