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Ligand

NameCHEMBL611924
Molecular formulaC57H64F6N10O9S2
IUPAC name(2S)-1-[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1211.31
Hydrogen bond acceptor18
Hydrogen bond donor10
XlogP6.0
SynonymsBDBM50304492
H-Tyr-c[D-Cys-Gly-Phe-Cys]-Pro-Leu-Trp-NH-[3'',5''-(CF3)2Bzl]
Inchi KeyATLZVWRXMUZKNV-RBYRPSCESA-N
Inchi IDInChI=1S/C57H64F6N10O9S2/c1-31(2)19-42(52(79)69-44(24-35-27-65-41-12-7-6-11-39(35)41)50(77)66-26-34-20-36(56(58,59)60)25-37(21-34)57(61,62)63)70-54(81)47-13-8-18-73(47)55(82)46-30-84-83-29-45(71-49(76)40(64)22-33-14-16-38(74)17-15-33)51(78)67-28-48(75)68-43(53(80)72-46)23-32-9-4-3-5-10-32/h3-7,9-12,14-17,20-21,25,27,31,40,42-47,65,74H,8,13,18-19,22-24,26,28-30,64H2,1-2H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,81)(H,71,76)(H,72,80)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
PubChem CID46227360
ChEMBLCHEMBL611924
IUPHARN/A
BindingDB50304492
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14091Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
14095Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
14090Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
14094Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
14092Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
14093Substance-P receptorP25103TACR1Homo sapiens (Human)407
14096Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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