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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
52.2 kcal/mol
Protein clashes
11
Internal clashes
11
Native overlap
contact recall 0.67, Jaccard 0.52, H-bond role recall 0.36
Reason: 11 protein-contact clashes, 11 internal clashes, strain 52.2 kcal/mol
strain ΔE 52.2 kcal/mol
11 protein-contact clashes
11 intramolecular clashes
76% of hydrophobic surface is solvent-exposed (13/17 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 High
Ames Clear
DILI Risk
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.906 kcal/mol/HA)
✓ Good fit quality (FQ -8.55)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (84% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Extreme strain energy (52.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-25.356
kcal/mol
LE
-0.906
kcal/mol/HA
Fit Quality
-8.55
FQ (Leeson)
HAC
28
heavy atoms
MW
483
Da
LogP
4.36
cLogP
Final rank
5.0172
rank score
Inter norm
-1.076
normalised
Contacts
20
H-bonds 10
Interaction summary
HBD 1
HBA 5
HY 3
PI 1
CLASH 11
Interaction summary
HBD 1
HBA 5
HY 3
PI 1
CLASH 11
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 | 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 | 14 | Native recall | 0.67 |
| Jaccard | 0.52 | RMSD | - |
| HB strict | 6 | Strict recall | 0.40 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 4 | HB residue recall | 0.36 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 417 | 1.8491454231609494 | -0.823582 | -17.3688 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 448 | 2.7888976867680784 | -0.921778 | -21.9892 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 105 | 2.819988402161028 | -0.868298 | -22.8791 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 98 | 5.017168025381828 | -1.07587 | -25.3561 | 10 | 20 | 14 | 0.67 | 0.36 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.356kcal/mol
Ligand efficiency (LE)
-0.9056kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.549
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
483.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.36
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
52.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
15.97kcal/mol
Minimised FF energy
-36.20kcal/mol
SASA & burial
✓ computed
SASA (unbound)
673.9Ų
Total solvent-accessible surface area of free ligand
BSA total
569.3Ų
Buried surface area upon binding
BSA apolar
409.2Ų
Hydrophobic contacts buried
BSA polar
160.1Ų
Polar contacts buried
Fraction buried
84.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1324.0Ų
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
1368.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
502.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)