Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
44.8 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.79, Jaccard 0.61, H-bond role recall 0.56
Reason: strain 44.8 kcal/mol
strain ΔE 44.8 kcal/mol
5 protein-contact clashes
5 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.221 kcal/mol/HA)
✓ Good fit quality (FQ -10.42)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (87% SASA buried)
✗ Extreme strain energy (44.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-25.649
kcal/mol
LE
-1.221
kcal/mol/HA
Fit Quality
-10.42
FQ (Leeson)
HAC
21
heavy atoms
MW
302
Da
LogP
2.28
cLogP
Final rank
3.8548
rank score
Inter norm
-1.230
normalised
Contacts
15
H-bonds 14
Interaction summary
HBA 7
HY 2
PI 3
CLASH 5
Interaction summary
HBA 7
HY 2
PI 3
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 11 | Native recall | 0.79 |
| Jaccard | 0.61 | RMSD | - |
| HB strict | 6 | Strict recall | 0.50 |
| HB same residue+role | 5 | HB role recall | 0.56 |
| HB same residue | 5 | HB residue recall | 0.62 |
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 171 | 3.8548338362160366 | -1.22952 | -25.6489 | 14 | 15 | 11 | 0.79 | 0.56 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.649kcal/mol
Ligand efficiency (LE)
-1.2214kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.418
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
301.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.28
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.62kcal/mol
Minimised FF energy
42.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
439.0Ų
Total solvent-accessible surface area of free ligand
BSA total
382.7Ų
Buried surface area upon binding
BSA apolar
195.5Ų
Hydrophobic contacts buried
BSA polar
187.2Ų
Polar contacts buried
Fraction buried
87.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
51.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1978.7Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
747.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)