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Ligand

NameCHEMBL441206
Molecular formulaC75H109N19O13
IUPAC name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-propylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight1484.82
Hydrogen bond acceptor16
Hydrogen bond donor15
XlogP0.5
SynonymsN/A
Inchi KeyAEYFNWJXTNMCEQ-BSZXZIRWSA-N
Inchi IDInChI=1S/C75H109N19O13/c1-4-33-75(73(107)91-56(40-45(2)3)66(100)88-55(63(80)97)43-48-44-84-51-25-12-11-23-49(48)51)34-18-39-94(75)72(106)58(42-47-21-9-6-10-22-47)90-67(101)57(41-46-19-7-5-8-20-46)89-65(99)52(29-31-61(78)95)85-64(98)53(30-32-62(79)96)86-68(102)60-28-17-38-93(60)71(105)54(26-13-14-35-76)87-69(103)59-27-16-37-92(59)70(104)50(77)24-15-36-83-74(81)82/h5-12,19-23,25,44-45,50,52-60,84H,4,13-18,24,26-43,76-77H2,1-3H3,(H2,78,95)(H2,79,96)(H2,80,97)(H,85,98)(H,86,102)(H,87,103)(H,88,100)(H,89,99)(H,90,101)(H,91,107)(H4,81,82,83)/t50-,52-,53-,54-,55-,56+,57-,58-,59-,60-,75-/m0/s1
PubChem CID44297676
ChEMBLCHEMBL441206
IUPHARN/A
BindingDBN/A
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3951Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
3952Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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