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Ligand

NameCHEMBL3976863
Molecular formulaC29H32FN3O6S
IUPAC namepropan-2-yl (2S)-1-[2-fluoro-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylate
Molecular weight569.648
Hydrogen bond acceptor10
Hydrogen bond donor2
XlogP4.6
SynonymsSCHEMBL14904766
AFOYTVCGGOVKKI-YGWXTMFKSA-N
isopropyl (S)-1-[2-fluoro-3-(2-{[(5-methylfuran-2-yl)-(tetrahydrothiophen-2-yl)methyl]amino}-3,4-dioxocyclobut-1-enylamino)benzoyl]pyrrolidine-2-carboxylate
Inchi KeyAFOYTVCGGOVKKI-YGWXTMFKSA-N
Inchi IDInChI=1S/C29H32FN3O6S/c1-15(2)38-29(37)19-9-5-13-33(19)28(36)17-7-4-8-18(22(17)30)31-24-25(27(35)26(24)34)32-23(21-10-6-14-40-21)20-12-11-16(3)39-20/h4,7-8,11-12,15,19,21,23,31-32H,5-6,9-10,13-14H2,1-3H3/t19-,21?,23?/m0/s1
PubChem CID71526065
ChEMBLCHEMBL3976863
IUPHARN/A
BindingDB236804
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
533925C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350
533926C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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