FAIRMol

Z193095380

Pose ID 14746 Compound 5558 Pose 508

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T22
L. donovani rab5a L. donovani
Ligand Z193095380

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
24.9 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.67, Jaccard 0.50, H-bond role recall 0.45
Burial
90%
Hydrophobic fit
81%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.867
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.561
ADMET + ECO + DL
ADMETscore (GDS)
0.507
absorption · distr. · metab.
DLscore
0.474
drug-likeness
P(SAFE)
0.08
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.408 kcal/mol/HA) ✓ Good fit quality (FQ -12.42) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ High strain energy (24.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-32.375
kcal/mol
LE
-1.408
kcal/mol/HA
Fit Quality
-12.42
FQ (Leeson)
HAC
23
heavy atoms
MW
333
Da
LogP
2.67
cLogP
Final rank
4.7547
rank score
Inter norm
-1.369
normalised
Contacts
21
H-bonds 11
Strain ΔE
24.9 kcal/mol
SASA buried
90%
Lipo contact
81% BSA apolar/total
SASA unbound
536 Ų
Apolar buried
392 Ų

Interaction summary

HBD 1 HBA 6 HY 2 PI 0 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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.
NameRAB5AContacts21
PoseOpen native poseHB0
IFP residues
ALA158 ALA24 ALA40 ASN126 ASN41 ASP129 GLN42 GLU21 GLU73 GLY23 GLY25 LEU130 LEU39 LYS127 LYS159 LYS26 PHE38 SER157 SER22 SER27 SER28
Current overlap14Native recall0.67
Jaccard0.50RMSD-
HB strict7Strict recall0.47
HB same residue+role5HB role recall0.45
HB same residue5HB residue recall0.45

Protein summary

165 residues
Protein targetT22Atoms2561
Residues165Chains1
Residue summaryLEU: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

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
508 4.754727446128632 -1.36927 -32.3748 11 21 14 0.67 0.45 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -32.375kcal/mol
Ligand efficiency (LE) -1.4076kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.423
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 333.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.67
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -18.44kcal/mol
Minimised FF energy -43.33kcal/mol

SASA & burial

✓ computed
SASA (unbound) 536.4Ų
Total solvent-accessible surface area of free ligand
BSA total 481.2Ų
Buried surface area upon binding
BSA apolar 391.6Ų
Hydrophobic contacts buried
BSA polar 89.6Ų
Polar contacts buried
Fraction buried 89.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1314.7Ų
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 495.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)