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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
11.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.83, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
57% of hydrophobic surface appears solvent-exposed (8/14 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 Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.294 kcal/mol/HA)
✓ Good fit quality (FQ -11.04)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ Moderate strain (11.9 kcal/mol)
✗ Geometry warnings
Score
-27.174
kcal/mol
LE
-1.294
kcal/mol/HA
Fit Quality
-11.04
FQ (Leeson)
HAC
21
heavy atoms
MW
324
Da
LogP
1.30
cLogP
Final rank
2.3225
rank score
Inter norm
-1.362
normalised
Contacts
17
H-bonds 11
Interaction summary
HBD 1
HBA 5
HY 3
PI 2
CLASH 1
Interaction summary
HBD 1
HBA 5
HY 3
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
| 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 | 15 | Native recall | 0.94 |
| Jaccard | 0.83 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 4 | HB role recall | 0.40 |
| HB same residue | 5 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 575 | -0.5432637881270508 | -1.14591 | -23.2167 | 0 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 567 | 2.322521965187432 | -1.3616 | -27.1738 | 11 | 17 | 15 | 0.94 | 0.40 | - | no | Current |
| 582 | 2.718046502838943 | -1.30158 | -23.551 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 602 | 2.9961009595015486 | -1.12051 | -21.5038 | 8 | 16 | 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
-27.174kcal/mol
Ligand efficiency (LE)
-1.2940kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.037
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
324.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.30
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-70.93kcal/mol
Minimised FF energy
-82.82kcal/mol
SASA & burial
✓ computed
SASA (unbound)
579.4Ų
Total solvent-accessible surface area of free ligand
BSA total
457.1Ų
Buried surface area upon binding
BSA apolar
316.6Ų
Hydrophobic contacts buried
BSA polar
140.5Ų
Polar contacts buried
Fraction buried
78.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2094.2Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
772.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)