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
53.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.47
Reason: strain 53.4 kcal/mol
strain ΔE 53.4 kcal/mol
1 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (14/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 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 (-0.470 kcal/mol/HA)
✓ Good fit quality (FQ -4.84)
✓ Good burial (60% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Extreme strain energy (53.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (17)
Score
-17.860
kcal/mol
LE
-0.470
kcal/mol/HA
Fit Quality
-4.84
FQ (Leeson)
HAC
38
heavy atoms
MW
516
Da
LogP
3.89
cLogP
Final rank
3.9857
rank score
Inter norm
-0.602
normalised
Contacts
15
H-bonds 5
Interaction summary
HBD 1
HY 6
PI 3
CLASH 1
Interaction summary
HBD 1
HY 6
PI 3
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 | 9 | Native recall | 0.69 |
| Jaccard | 0.47 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 291 | 2.095868565537577 | -0.687894 | -19.7625 | 3 | 18 | 0 | 0.00 | - | - | no | Open |
| 241 | 2.3234143490933676 | -0.829467 | -25.5867 | 7 | 17 | 0 | 0.00 | - | - | no | Open |
| 238 | 2.5362362221280943 | -0.848845 | -25.5232 | 5 | 15 | 0 | 0.00 | - | - | no | Open |
| 265 | 2.7979034937059644 | -0.625326 | -19.5561 | 9 | 16 | 0 | 0.00 | - | - | no | Open |
| 210 | 3.0208880160366225 | -0.765696 | -21.0966 | 8 | 15 | 0 | 0.00 | - | - | no | Open |
| 263 | 3.985667289991813 | -0.601518 | -17.8603 | 5 | 15 | 9 | 0.69 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.860kcal/mol
Ligand efficiency (LE)
-0.4700kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.845
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
515.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.89
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
53.37kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
123.73kcal/mol
Minimised FF energy
70.36kcal/mol
SASA & burial
✓ computed
SASA (unbound)
777.4Ų
Total solvent-accessible surface area of free ligand
BSA total
469.4Ų
Buried surface area upon binding
BSA apolar
361.4Ų
Hydrophobic contacts buried
BSA polar
108.1Ų
Polar contacts buried
Fraction buried
60.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3267.3Ų
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
1468.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)