Campaign summary
| Field | Value | Details |
|---|---|---|
| Input file | boltz_input.md | boltz_input.md |
| Proteins | 1 | ADRB2 (413 aa) |
| Partners | 1 | GNAS (protein, 394 aa) |
| Ligands | 2 | ISO1 (SMILES); PRO1 (SMILES) |
| Targets (protein x ligand) | 2 | ADRB2_ISO1, ADRB2_PRO1 |
| Predict affinity | yes | pIC50 predicted for every target |
| Ligand chemistry | 2 of 2 flagged | ISO1, PRO1 -- see "Ligand preparation" below |
| Boltz predict runtime | 1h 28m 23s | single run invocation |
| Accelerator | gpu | gpu = Metal/CUDA backend used; cpu = no GPU available |
| Workers | 2 | parallel data-loading workers (Boltz's own default is 2) |
| MPS watermark | 1.0 | PYTORCH_MPS_HIGH_WATERMARK_RATIO cap -- lower avoids swap on Apple unified memory |
| Max parallel samples | 1 | Boltz's own --max_parallel_samples |
Summary table
| Identity | Confidence | Affinity | Interactions | Structure | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Target | Ligand | Score | pTM | ipTM | Lig ipTM | PPI ipTM | pLDDT | Binder p | pIC50 | H-bond | Phobic | π-stack | CIF |
| ADRB2 | ISO1 | 0.79 | 0.83 | 0.83 | 0.99 | 0.82 | 0.78 | 1.00 | 10.14 ± 0.34 | 9 | 8 | 1 | CIF |
| ADRB2 | PRO1 | 0.80 | 0.84 | 0.86 | 0.99 | 0.85 | 0.78 | 1.00 | 12.08 ± 0.27 | 3 | 5 | 1 | CIF |
Ligand preparation
2 of 2 ligand(s) flagged for chemistry review -- these are advisory, not errors; verify the input SMILES reflects what you intended before trusting the results below.
| Ligand | Chemistry notes |
|---|---|
| ISO1 | undefined stereocentre(s) at atom index 5; ionizable group(s) present (primary/secondary amine, phenol) -- verify the SMILES reflects your intended protonation state |
| PRO1 | undefined stereocentre(s) at atom index 5; ionizable group(s) present (primary/secondary amine) -- verify the SMILES reflects your intended protonation state |
Ligand structures
No shared scaffold or substructure detected across the set -- ligands are structurally distinct.
Sundefined stereocentreAcarboxylic acidNprimary/secondary aminePhphenolSO3sulfonic acidsaltsalt/disconnected fragment
ISO1SNPh
MW 211 · cLogP 1.1 · TPSA 73
PRO1SN
MW 259 · cLogP 2.6 · TPSA 41
Download PDF · Download SMILES
Scaffolds: Bemis-Murcko, exact match first, then Tanimoto-clustered (Morgan r=2, 2048-bit, threshold 0.60) whole-group MCS as a verified fallback. Minimum highlighted substructure size: 8 heavy atoms. Stereocentre/ionizable-group highlighting from this campaign's own ligand-preparation check (see above).
Ranked predicted pIC50
Ranked confidence
Confidence vs affinity
Interaction counts by type
ADRB2: residue interaction fingerprint
ADRB2_ISO1: binding site
| Interaction | Residue | Number | Chain | Distance |
|---|---|---|---|---|
| hydrogen bonds | SER | 203 | A | 3.10 |
| hydrogen bonds | TYR | 316 | A | 3.90 |
| hydrogen bonds | ASN | 312 | A | 2.65 |
| hydrogen bonds | ASN | 312 | A | 3.21 |
| hydrogen bonds | ASN | 293 | A | 3.18 |
| hydrogen bonds | SER | 207 | A | 3.09 |
| hydrogen bonds | SER | 207 | A | 3.09 |
| hydrogen bonds | SER | 203 | A | 3.10 |
| hydrogen bonds | TYR | 316 | A | 3.90 |
| hydrophobic | TRP | 109 | A | 3.94 |
| hydrophobic | PHE | 193 | A | 3.86 |
| hydrophobic | PHE | 193 | A | 3.97 |
| hydrophobic | VAL | 117 | A | 3.89 |
| hydrophobic | VAL | 117 | A | 3.80 |
| hydrophobic | VAL | 114 | A | 3.84 |
| hydrophobic | THR | 110 | A | 3.82 |
| hydrophobic | PHE | 289 | A | 3.74 |
| pi stacks | PHE | 290 | A | 5.20 |
ADRB2_PRO1: binding site
| Interaction | Residue | Number | Chain | Distance |
|---|---|---|---|---|
| hydrogen bonds | ASN | 312 | A | 3.02 |
| hydrogen bonds | ASN | 312 | A | 2.64 |
| hydrogen bonds | TYR | 316 | A | 3.49 |
| hydrophobic | TRP | 109 | A | 3.74 |
| hydrophobic | THR | 110 | A | 3.85 |
| hydrophobic | VAL | 114 | A | 3.61 |
| hydrophobic | PHE | 193 | A | 3.69 |
| hydrophobic | PHE | 193 | A | 3.80 |
| pi stacks | PHE | 290 | A | 4.98 |