naltriben   Click here for help

GtoPdb Ligand ID: 1640

Abbreviated name: NTB
Synonyms: naltrindole benzofuran
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 66.07
Molecular weight 415.18
XLogP 2.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1oc1c2cccc1)CC1CC1
Isomeric SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)CC1CC1
InChI InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
InChI Key ZHVWWEYETMPAMX-IFKAHUTRSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
δ receptor Mm Antagonist Antagonist 10.9 pKi - 3
pKi 10.9 [3]
δ receptor Hs Antagonist Antagonist 10.0 pKi - 4-5
pKi 10.0 (Ki 1x10-10 M) [4-5]
δ receptor Rn Antagonist Inverse agonist 10.0 pKi - 2
pKi 10.0 [2]
κ receptor Hs Antagonist Antagonist 8.4 pKi - 5
pKi 8.4 [5]
μ receptor Hs Antagonist Antagonist 7.9 pKi - 5
pKi 7.9 [5]
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPM7 Hs Activator Activation - - - 1
[1]