BQ788   Click here for help

GtoPdb Ligand ID: 1010

Synonyms: BQ 788 | BQ-788
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 3
Rotatable bonds 18
Topological polar surface area 164.27
Molecular weight 641.38
XLogP 3.36
No. Lipinski's rules broken 2
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Canonical SMILES CCCCC(N(C(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)C(Cc1cn(c2c1cccc2)C(=O)OC)N)C(=O)O
Isomeric SMILES CCCC[C@@H](N(C(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[C@@H](Cc1cn(c2c1cccc2)C(=O)OC)N)C(=O)O
InChI InChI=1S/C34H51N5O7/c1-8-9-16-28(31(42)43)39(29(40)25(35)18-23-20-37(33(45)46-7)27-17-11-10-15-24(23)27)30(41)26(19-34(4,5)6)36-32(44)38-21(2)13-12-14-22(38)3/h10-11,15,17,20-22,25-26,28H,8-9,12-14,16,18-19,35H2,1-7H3,(H,36,44)(H,42,43)/t21-,22+,25-,26+,28-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ETB receptor Hs Antagonist Antagonist 7.9 – 8.0 pKd - 1
pKd 7.9 – 8.0 (Kd 1.26x10-8 – 1x10-8 M) [1]
ETB receptor Rn Antagonist Antagonist 7.5 pKd - 1
pKd 7.5 [1]