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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
15.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.53
Reason: no major geometry red flags detected
1 protein-contact clashes
52% of hydrophobic surface appears solvent-exposed (14/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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.
vB — Very bioaccumulative (BCF>5000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.730 kcal/mol/HA)
✓ Good fit quality (FQ -7.24)
✓ Good H-bonds (3 bonds)
✓ Deep burial (68% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ Moderate strain (15.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-24.093
kcal/mol
LE
-0.730
kcal/mol/HA
Fit Quality
-7.24
FQ (Leeson)
HAC
33
heavy atoms
MW
451
Da
LogP
6.28
cLogP
Final rank
2.6916
rank score
Inter norm
-0.713
normalised
Contacts
13
H-bonds 4
Interaction summary
HBD 1
HBA 2
HY 6
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 2
HY 6
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 9 | Native recall | 0.69 |
| Jaccard | 0.53 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | 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:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 570 | 1.3682683535535176 | -0.830763 | -26.8544 | 3 | 19 | 0 | 0.00 | - | - | no | Open |
| 555 | 1.4106457531955818 | -1.03039 | -29.6247 | 3 | 21 | 0 | 0.00 | - | - | no | Open |
| 549 | 1.6095164626637255 | -0.96666 | -33.1536 | 1 | 17 | 0 | 0.00 | - | - | no | Open |
| 581 | 1.644365921080781 | -0.781573 | -26.2491 | 3 | 18 | 0 | 0.00 | - | - | no | Open |
| 584 | 2.331354488863202 | -0.650369 | -19.4476 | 1 | 12 | 0 | 0.00 | - | - | no | Open |
| 598 | 2.6915810833932077 | -0.713479 | -24.0929 | 4 | 13 | 9 | 0.69 | - | - | no | Current |
| 564 | 3.927745048043725 | -0.9056 | -30.0686 | 13 | 18 | 0 | 0.00 | - | - | no | Open |
| 584 | 4.158356944213277 | -0.743873 | -22.3603 | 5 | 17 | 0 | 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
-24.093kcal/mol
Ligand efficiency (LE)
-0.7301kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.244
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
450.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.28
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
111.56kcal/mol
Minimised FF energy
96.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
757.2Ų
Total solvent-accessible surface area of free ligand
BSA total
518.8Ų
Buried surface area upon binding
BSA apolar
442.6Ų
Hydrophobic contacts buried
BSA polar
76.2Ų
Polar contacts buried
Fraction buried
68.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3092.8Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1564.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)