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Ligand

NameCHEMBL3901913
Molecular formulaC27H29N3O7S
IUPAC namemethyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylate
Molecular weight539.603
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP3.8
SynonymsHDQNDRCZSVEGSG-QHGAOEGBSA-N
methyl (R)-1-[2-hydroxy-3-(2-{[(5-methylfuran-2-yl)-(tetrahydrothiophen-2-yl)methyl]amino}-3,4-dioxocyclobut-1-enylamino)benzoyl]pyrrolidine-2-carboxylate
SCHEMBL14904736
Inchi KeyHDQNDRCZSVEGSG-QHGAOEGBSA-N
Inchi IDInChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1
PubChem CID71526067
ChEMBLCHEMBL3901913
IUPHARN/A
BindingDB236789, 236806
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
534403C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350
534402C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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