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Ligand

NameCHEMBL406889
Molecular formulaC56H78N12O11S
IUPAC namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1127.37
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP3.9
SynonymsBDBM50016357
Boc-Asn-Arg-D-Phe-Phe-D-Trp-Leu-Met-OMe
Inchi KeyCWTXEZSBHFBTSH-DUBVIKFWSA-N
Inchi IDInChI=1S/C56H78N12O11S/c1-33(2)27-41(48(71)63-40(24-26-80-7)53(76)78-6)64-51(74)44(30-36-32-61-38-22-15-14-21-37(36)38)67-50(73)43(29-35-19-12-9-13-20-35)66-49(72)42(28-34-17-10-8-11-18-34)65-47(70)39(23-16-25-60-54(58)59)62-52(75)45(31-46(57)69)68-55(77)79-56(3,4)5/h8-15,17-22,32-33,39-45,61H,16,23-31H2,1-7H3,(H2,57,69)(H,62,75)(H,63,71)(H,64,74)(H,65,70)(H,66,72)(H,67,73)(H,68,77)(H4,58,59,60)/t39-,40-,41-,42+,43-,44+,45-/m0/s1
PubChem CID44271336
ChEMBLCHEMBL406889
IUPHARN/A
BindingDB50016357
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
52431Metabotropic glutamate receptor 3P31422Grm3Rattus norvegicus (Rat)879
52432Substance-P receptorP25103TACR1Homo sapiens (Human)407
52433Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407
52434Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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