[125I]bantag-1   Click here for help

GtoPdb Ligand ID: 11435

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: A radiolabelled version of bantag-1 that can be used as a selective tracer for BB3 receptors [1]. It is >10,000-fold selective for BB3 over the other two mammalian bombesin receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 8
Rotatable bonds 29
Topological polar surface area 199.26
Molecular weight 894.63
XLogP 5.66
No. Lipinski's rules broken 4
SMILES / InChI / InChIKey
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Canonical SMILES CC(C[C@@H](C(=O)NCC1=CCCC(=C1)C[N+](C)(C)C)NC(=O)C[C@@H]([C@@H](NC([C@@H](N(C(=O)[C@H](CC1=CC=CCC1)NC(=O)OC(C)(C)C)C)Cc1c[nH]c[nH+]1)O)CC1CCCCC1)O)C
Isomeric SMILES CC(C[C@@H](C(=O)NCC1=CCCC(=C1)C[N+](C)(C)C)NC(=O)C[C@@H]([C@@H](NC([C@@H](N(C(=O)[C@H](CC1=CC=CCC1)NC(=O)OC(C)(C)C)C)Cc1c[nH]c[nH+]1)O)CC1CCCCC1)O)C
InChI InChI=1S/C49H80N8O7/c1-33(2)23-40(45(60)51-29-36-21-16-22-37(24-36)31-57(7,8)9)53-44(59)28-43(58)39(25-34-17-12-10-13-18-34)54-46(61)42(27-38-30-50-32-52-38)56(6)47(62)41(26-35-19-14-11-15-20-35)55-48(63)64-49(3,4)5/h11,14,19,21,24,30,32-34,39-43,46,54,58,61H,10,12-13,15-18,20,22-23,25-29,31H2,1-9H3,(H3-,50,51,52,53,55,59,60,63)/p+2/t39-,40-,41-,42-,43-,46?/m0/s1
InChI Key DAWSYEXBFLQUER-SLMIJXFKSA-P
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Compound class Synthetic organic
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GtoPdb PubChem SID 440816804
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