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
42.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.77, Jaccard 0.67
Reason: strain 42.6 kcal/mol
strain ΔE 42.6 kcal/mol
1 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (9/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Risk
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.780 kcal/mol/HA)
✓ Good fit quality (FQ -7.36)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ Extreme strain energy (42.6 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Many internal clashes (10)
Score
-21.842
kcal/mol
LE
-0.780
kcal/mol/HA
Fit Quality
-7.36
FQ (Leeson)
HAC
28
heavy atoms
MW
437
Da
LogP
4.86
cLogP
Final rank
1.1119
rank score
Inter norm
-0.749
normalised
Contacts
12
H-bonds 1
Interaction summary
HBD 1
HY 4
PI 2
CLASH 1
Interaction summary
HBD 1
HY 4
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.
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: strict.
| Name | 6RB5 | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASP116
GLU18
GLY112
ILE106
LEU17
MET113
SER109
THR117
THR335
TRP21
TYR110
VAL53
VAL58
| ||
| Current overlap | 10 | Native recall | 0.77 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T18 | Atoms | 7550 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 467 | 1.1119270068695446 | -0.748695 | -21.8418 | 1 | 12 | 10 | 0.77 | - | - | no | Current |
| 422 | 3.5831101428715484 | -0.99598 | -24.8144 | 10 | 15 | 0 | 0.00 | - | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.842kcal/mol
Ligand efficiency (LE)
-0.7801kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.364
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
436.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.86
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
42.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
74.02kcal/mol
Minimised FF energy
31.45kcal/mol
SASA & burial
✓ computed
SASA (unbound)
672.7Ų
Total solvent-accessible surface area of free ligand
BSA total
462.5Ų
Buried surface area upon binding
BSA apolar
408.5Ų
Hydrophobic contacts buried
BSA polar
54.0Ų
Polar contacts buried
Fraction buried
68.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
88.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3157.7Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1473.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)