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 mixed
SASA done
Strain ΔE
15.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.47, Jaccard 0.30, H-bond role recall 0.40
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
68% of hydrophobic surface is solvent-exposed (13/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
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 Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.830 kcal/mol/HA)
✓ Good fit quality (FQ -7.65)
✓ Good H-bonds (3 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Moderate strain (15.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-21.582
kcal/mol
LE
-0.830
kcal/mol/HA
Fit Quality
-7.65
FQ (Leeson)
HAC
26
heavy atoms
MW
366
Da
LogP
3.65
cLogP
Final rank
3.3575
rank score
Inter norm
-0.876
normalised
Contacts
15
H-bonds 6
Interaction summary
HBD 1
HBA 2
HY 1
PI 0
CLASH 3
Interaction summary
HBD 1
HBA 2
HY 1
PI 0
CLASH 3
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 | 1NJJ | Contacts | 15 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG22
ARG242
ARG337
ARG342
ASP243
ASP385
GLN341
GLU384
LEU25
LEU339
LEU382
PRO340
PRO344
SER282
THR241
| ||
| Current overlap | 7 | Native recall | 0.47 |
| Jaccard | 0.30 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
Protein summary
398 residues
| Protein target | T14 | Atoms | 6140 |
|---|---|---|---|
| Residues | 398 | Chains | 1 |
| Residue summary | VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170 | ||
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:ORX602
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 385 | 0.11343953156520836 | -0.929712 | -20.9222 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 358 | 0.2153898242443873 | -1.199 | -28.6007 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 410 | 0.6960914851731806 | -0.871034 | -21.0438 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 389 | 1.9500425061587037 | -1.21926 | -31.7101 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 385 | 3.3575131675575403 | -0.875522 | -21.5818 | 6 | 15 | 7 | 0.47 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.582kcal/mol
Ligand efficiency (LE)
-0.8301kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.648
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
366.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.65
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
57.61kcal/mol
Minimised FF energy
41.67kcal/mol
SASA & burial
✓ computed
SASA (unbound)
646.2Ų
Total solvent-accessible surface area of free ligand
BSA total
527.4Ų
Buried surface area upon binding
BSA apolar
438.1Ų
Hydrophobic contacts buried
BSA polar
89.3Ų
Polar contacts buried
Fraction buried
81.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2471.0Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1398.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)