Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
38.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.42
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
48% of hydrophobic surface appears solvent-exposed (10/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.568 kcal/mol/HA)
✓ Good fit quality (FQ -5.48)
✓ Strong H-bond network (6 bonds)
✓ Good burial (64% SASA buried)
✓ Lipophilic contacts well-matched (70%)
✗ Very high strain energy (38.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-17.049
kcal/mol
LE
-0.568
kcal/mol/HA
Fit Quality
-5.48
FQ (Leeson)
HAC
30
heavy atoms
MW
407
Da
LogP
2.12
cLogP
Final rank
4.7635
rank score
Inter norm
-0.755
normalised
Contacts
15
H-bonds 7
Interaction summary
HBD 2
HBA 4
HY 5
PI 0
CLASH 4
Interaction summary
HBD 2
HBA 4
HY 5
PI 0
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
No pi · π–π interactions detected for this pose.
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 | 8 | Native recall | 0.67 |
| Jaccard | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 673 | 1.3531126534554743 | -0.845891 | -21.2625 | 6 | 18 | 0 | 0.00 | - | - | no | Open |
| 675 | 1.8777160867948284 | -0.864778 | -21.3099 | 11 | 17 | 0 | 0.00 | - | - | no | Open |
| 672 | 2.0326263552148536 | -1.14612 | -27.3148 | 14 | 14 | 0 | 0.00 | - | - | no | Open |
| 676 | 4.045459939627847 | -0.842639 | -22.2401 | 7 | 18 | 0 | 0.00 | - | - | no | Open |
| 677 | 4.76347474340994 | -0.755331 | -17.0491 | 7 | 15 | 8 | 0.67 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.049kcal/mol
Ligand efficiency (LE)
-0.5683kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.482
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
407.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.12
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
38.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
66.91kcal/mol
Minimised FF energy
28.21kcal/mol
SASA & burial
✓ computed
SASA (unbound)
704.5Ų
Total solvent-accessible surface area of free ligand
BSA total
450.8Ų
Buried surface area upon binding
BSA apolar
314.0Ų
Hydrophobic contacts buried
BSA polar
136.8Ų
Polar contacts buried
Fraction buried
64.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3124.1Ų
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
1497.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)