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
67.6 kcal/mol
Protein clashes
9
Internal clashes
9
Native overlap
contact recall 1.00, Jaccard 0.84, H-bond role recall 0.10
Reason: 9 protein-contact clashes, 9 internal clashes, strain 67.6 kcal/mol
strain ΔE 67.6 kcal/mol
9 protein-contact clashes
9 intramolecular clashes
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
Yes
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.689 kcal/mol/HA)
✓ Good fit quality (FQ -7.19)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (95%)
✗ Extreme strain energy (67.6 kcal/mol)
✗ Geometry warnings
✗ Severe protein-contact clashes (13)
✗ Many internal clashes (25)
Score
-27.554
kcal/mol
LE
-0.689
kcal/mol/HA
Fit Quality
-7.19
FQ (Leeson)
HAC
40
heavy atoms
MW
650
Da
LogP
5.77
cLogP
Final rank
4.0343
rank score
Inter norm
-0.680
normalised
Contacts
19
H-bonds 4
Interaction summary
HBD 1
HBA 1
HY 4
PI 5
CLASH 9
Interaction summary
HBD 1
HBA 1
HY 4
PI 5
CLASH 9
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 16 | Native recall | 1.00 |
| Jaccard | 0.84 | RMSD | - |
| HB strict | 1 | Strict recall | 0.08 |
| HB same residue+role | 1 | HB role recall | 0.10 |
| HB same residue | 2 | HB residue recall | 0.20 |
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121 | ||
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:CSD72
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | 2.8122849803695433 | -0.605681 | -21.2292 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 32 | 3.6904132075342484 | -0.479913 | -21.0909 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 23 | 3.963480043409727 | -0.57271 | -23.4694 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 29 | 4.034277023512894 | -0.679794 | -27.5538 | 4 | 19 | 16 | 1.00 | 0.10 | - | no | Current |
| 37 | 5.8925470979906365 | -0.565542 | -24.3824 | 5 | 25 | 0 | 0.00 | 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
-27.554kcal/mol
Ligand efficiency (LE)
-0.6888kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.194
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
40HA
Physicochemical properties
Molecular weight
650.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.77
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
67.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
150.23kcal/mol
Minimised FF energy
82.67kcal/mol
SASA & burial
✓ computed
SASA (unbound)
828.8Ų
Total solvent-accessible surface area of free ligand
BSA total
578.1Ų
Buried surface area upon binding
BSA apolar
549.5Ų
Hydrophobic contacts buried
BSA polar
28.7Ų
Polar contacts buried
Fraction buried
69.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
95.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2430.8Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
824.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)