banyu (I)   Click here for help

GtoPdb Ligand ID: 796

Synonyms: Banyu Compound 1b
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 124.79
Molecular weight 480.06
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
Isomeric SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
InChI InChI=1S/C21H22Cl2N4OS2/c22-16-3-1-13(9-17(16)23)11-27-7-5-15(6-8-27)25-20(28)12-29-21-26-18-4-2-14(24)10-19(18)30-21/h1-4,9-10,15H,5-8,11-12,24H2,(H,25,28)
InChI Key QOHFBKIKGAINLL-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CCR3 Hs Antagonist Inverse agonist 8.5 pKi - 1
pKi 8.5 (Ki 3.16x10-9 M) [1]