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Ligand

Nameu-74389g
Molecular formulaC41H54N6O6
IUPAC name(Z)-but-2-enedioic acid;(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Molecular weight726.919
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogPNone
Synonyms153190-29-5
21-(4-[2,6-di-1-Pyrrolidinyl-4-pyrimidinyl]-1-piperazinyl)pregna-1,4,9[11]-triene-3,20-dione (Z)-2-butenedioate maleate
21-[4-(2,6-Di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl]pregna-1,4,9[11]-triene-3,20-dione maleate salt
CCG-207915
CHEMBL1256186
[ Show all ]
Inchi KeyABCSSKWSUJMJCP-WQDFMEOSSA-N
Inchi IDInChI=1S/C37H50N6O2.C4H4O4/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43;5-3(6)1-2-4(7)8/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t28-,29-,31+,36-,37-;/m0./s1
PubChem CID9896684
ChEMBLCHEMBL1256186
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
747Neuropeptide S receptorQ6W5P4NPSR1Homo sapiens (Human)371

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