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 but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
10.7 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.95, Jaccard 0.77, H-bond role recall 0.36
Reason: 7 internal clashes
7 protein-contact clashes
7 intramolecular clashes
67% of hydrophobic surface is solvent-exposed (12/18 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: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.374
ADMET + ECO + DL
ADMETscore (GDS)
0.360
absorption · distr. · metab.
DLscore
0.453
drug-likeness
P(SAFE)
0.60
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.167 kcal/mol/HA)
✓ Good fit quality (FQ -10.88)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (91% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Moderate strain (10.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-31.503
kcal/mol
LE
-1.167
kcal/mol/HA
Fit Quality
-10.88
FQ (Leeson)
HAC
27
heavy atoms
MW
424
Da
LogP
3.53
cLogP
Final rank
2.9209
rank score
Inter norm
-1.172
normalised
Contacts
25
H-bonds 10
Interaction summary
HBD 1
HBA 7
HY 2
PI 1
CLASH 7
Interaction summary
HBD 1
HBA 7
HY 2
PI 1
CLASH 7
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.
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 | RAB5A | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA158
ALA24
ALA40
ASN126
ASN41
ASP129
GLN42
GLU21
GLU73
GLY23
GLY25
LEU130
LEU39
LYS127
LYS159
LYS26
PHE38
SER157
SER22
SER27
SER28
| ||
| Current overlap | 20 | Native recall | 0.95 |
| Jaccard | 0.77 | RMSD | - |
| HB strict | 5 | Strict recall | 0.33 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 5 | HB residue recall | 0.45 |
Protein summary
165 residues
| Protein target | T22 | Atoms | 2561 |
|---|---|---|---|
| Residues | 165 | Chains | 1 |
| Residue summary | LEU:363; LYS:242; ALA:231; ARG:214; ILE:190; GLU:180; VAL:144; SER:143; PHE:140; ASN:112; THR:112; TYR:105; GLN:102; ASP:96; GLY:77; TRP:48 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 658 | 0.17747997578794278 | -0.940083 | -23.7996 | 0 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 653 | 0.3854183286431568 | -1.00593 | -28.2417 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 651 | 0.48112267561454103 | -1.18435 | -32.7731 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 655 | 1.6488674995043928 | -0.903075 | -24.4267 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 641 | 2.1844053499869824 | -0.963373 | -25.9881 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 659 | 2.474532204339432 | -0.978878 | -26.1669 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 671 | 2.9208509696607923 | -1.17207 | -31.5025 | 10 | 25 | 20 | 0.95 | 0.36 | - | no | Current |
| 653 | 3.6707947545783903 | -1.06642 | -28.3122 | 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
-31.503kcal/mol
Ligand efficiency (LE)
-1.1668kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.885
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
423.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.53
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-5.85kcal/mol
Minimised FF energy
-16.57kcal/mol
SASA & burial
✓ computed
SASA (unbound)
660.0Ų
Total solvent-accessible surface area of free ligand
BSA total
599.9Ų
Buried surface area upon binding
BSA apolar
467.9Ų
Hydrophobic contacts buried
BSA polar
132.1Ų
Polar contacts buried
Fraction buried
90.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1386.5Ų
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
1368.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
499.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)