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
76.4 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.75, Jaccard 0.53
Reason: strain 76.4 kcal/mol
strain ΔE 76.4 kcal/mol
4 protein-contact clashes
4 intramolecular clashes
38% of hydrophobic surface appears solvent-exposed (10/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.609 kcal/mol/HA)
✓ Good fit quality (FQ -6.14)
✓ Good H-bonds (5 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (91%)
✗ Extreme strain energy (76.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (16)
Score
-21.316
kcal/mol
LE
-0.609
kcal/mol/HA
Fit Quality
-6.14
FQ (Leeson)
HAC
35
heavy atoms
MW
497
Da
LogP
3.67
cLogP
Final rank
4.6274
rank score
Inter norm
-0.653
normalised
Contacts
14
H-bonds 6
Interaction summary
HBD 4
HBA 1
HY 9
PI 1
CLASH 4
Interaction summary
HBD 4
HBA 1
HY 9
PI 1
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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 | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 9 | Native recall | 0.75 |
| Jaccard | 0.53 | 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 | T16 | Atoms | 7551 |
|---|---|---|---|
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 42 | 1.9264860009824365 | -0.743576 | -22.1999 | 5 | 17 | 0 | 0.00 | - | - | no | Open |
| 30 | 3.503007672678255 | -0.708799 | -18.8309 | 11 | 19 | 0 | 0.00 | - | - | no | Open |
| 44 | 3.7102556706653336 | -0.750081 | -22.0769 | 4 | 18 | 0 | 0.00 | - | - | no | Open |
| 35 | 4.627384423488405 | -0.653428 | -21.3157 | 6 | 14 | 9 | 0.75 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.316kcal/mol
Ligand efficiency (LE)
-0.6090kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.143
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
496.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.67
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
76.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
97.86kcal/mol
Minimised FF energy
21.44kcal/mol
SASA & burial
✓ computed
SASA (unbound)
783.5Ų
Total solvent-accessible surface area of free ligand
BSA total
518.5Ų
Buried surface area upon binding
BSA apolar
469.8Ų
Hydrophobic contacts buried
BSA polar
48.7Ų
Polar contacts buried
Fraction buried
66.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
90.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3255.2Ų
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
1481.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)