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Ligand

NameBDBM50075728
Molecular formulaC75H86N14O18
IUPAC name(2S)-N-[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
Molecular weight1471.59
Hydrogen bond acceptor20
Hydrogen bond donor15
XlogP1.6
Synonyms4HOPh(CH2)2CO-DTyr(Me)-Phe-Gln-Asn-Arg-Pro-Lys(6C-Flu)-NH2
Inchi KeyAJEDQYTWEDRRNJ-RIINPDRTSA-N
Inchi IDInChI=1S/C75H86N14O18/c1-87(64(96)31-18-41-14-20-45(90)21-15-41)59(36-43-16-22-46(91)23-17-43)69(101)86-55(35-42-9-3-2-4-10-42)67(99)83-53(29-30-62(77)94)66(98)85-56(40-63(78)95)68(100)84-54(11-7-33-82-74(80)81)71(103)88-34-8-13-58(88)72(104)89(57(65(79)97)12-5-6-32-76)70(102)44-19-26-49-52(37-44)75(107-73(49)105)50-27-24-47(92)38-60(50)106-61-39-48(93)25-28-51(61)75/h2-4,9-10,14-17,19-28,37-39,53-59,90-93H,5-8,11-13,18,29-36,40,76H2,1H3,(H2,77,94)(H2,78,95)(H2,79,97)(H,83,99)(H,84,100)(H,85,98)(H,86,101)(H4,80,81,82)/t53-,54-,55-,56-,57-,58-,59+/m0/s1
PubChem CID91931059
ChEMBLCHEMBL429725
IUPHARN/A
BindingDB50075728
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
6829Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418

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