Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
13.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.53, Jaccard 0.36, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
100% of hydrophobic surface is solvent-exposed (16/16 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
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.421
ADMET + ECO + DL
ADMETscore (GDS)
0.457
absorption · distr. · metab.
DLscore
0.441
drug-likeness
P(SAFE)
0.37
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.984 kcal/mol/HA)
✓ Good fit quality (FQ -8.40)
✓ Good H-bonds (4 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Moderate strain (13.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-20.670
kcal/mol
LE
-0.984
kcal/mol/HA
Fit Quality
-8.40
FQ (Leeson)
HAC
21
heavy atoms
MW
281
Da
LogP
2.60
cLogP
Final rank
3.6822
rank score
Inter norm
-1.250
normalised
Contacts
15
H-bonds 6
Interaction summary
HBD 1
HBA 3
HY 0
PI 0
CLASH 2
Interaction summary
HBD 1
HBA 3
HY 0
PI 0
CLASH 2
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
No hy · hydrophobic contacts detected for this pose.
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 | 8 | Native recall | 0.53 |
| Jaccard | 0.36 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 258 | 2.3420135660914787 | -1.53302 | -29.5379 | 12 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 154 | 2.400779548921348 | -1.32061 | -21.2342 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 164 | 2.6797035114445573 | -1.42417 | -25.8283 | 12 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 212 | 2.7518602202948346 | -1.26901 | -22.4487 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 242 | 3.682208440401173 | -1.2496 | -20.6703 | 6 | 15 | 8 | 0.53 | 0.20 | - | no | Current |
| 152 | 4.565359075204383 | -1.34456 | -22.3208 | 11 | 18 | 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
-20.670kcal/mol
Ligand efficiency (LE)
-0.9843kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.396
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
281.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.60
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
40.57kcal/mol
Minimised FF energy
26.98kcal/mol
SASA & burial
✓ computed
SASA (unbound)
527.9Ų
Total solvent-accessible surface area of free ligand
BSA total
411.3Ų
Buried surface area upon binding
BSA apolar
310.3Ų
Hydrophobic contacts buried
BSA polar
101.0Ų
Polar contacts buried
Fraction buried
77.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2393.5Ų
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
1380.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)