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 medium
Native strong
SASA done
Strain ΔE
7.9 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.27
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
37% of hydrophobic surface appears solvent-exposed (7/19 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. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.9 kcal/mol)
✓ Excellent LE (-0.993 kcal/mol/HA)
✓ Good fit quality (FQ -8.76)
✓ Good H-bonds (5 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-22.831
kcal/mol
LE
-0.993
kcal/mol/HA
Fit Quality
-8.76
FQ (Leeson)
HAC
23
heavy atoms
MW
305
Da
LogP
4.52
cLogP
Final rank
3.3679
rank score
Inter norm
-1.033
normalised
Contacts
15
H-bonds 7
Interaction summary
HBD 1
HBA 4
HY 3
PI 2
CLASH 5
Interaction summary
HBD 1
HBA 4
HY 3
PI 2
CLASH 5
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 | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 14 | Native recall | 0.82 |
| Jaccard | 0.78 | RMSD | - |
| HB strict | 4 | Strict recall | 0.31 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 3 | HB residue recall | 0.27 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 428 | 0.1950391297033565 | -1.38991 | -30.8293 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 455 | 1.062913512785606 | -1.50491 | -30.7706 | 8 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 438 | 3.3679033600549193 | -1.03318 | -22.8315 | 7 | 15 | 14 | 0.82 | 0.27 | - | no | Current |
| 440 | 3.5654522027493063 | -1.21323 | -21.6344 | 8 | 14 | 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
-22.831kcal/mol
Ligand efficiency (LE)
-0.9927kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.761
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
305.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.52
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
7.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
20.07kcal/mol
Minimised FF energy
12.17kcal/mol
SASA & burial
✓ computed
SASA (unbound)
587.8Ų
Total solvent-accessible surface area of free ligand
BSA total
443.2Ų
Buried surface area upon binding
BSA apolar
399.9Ų
Hydrophobic contacts buried
BSA polar
43.3Ų
Polar contacts buried
Fraction buried
75.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
90.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2290.9Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
670.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)