FAIRMol

Z56802793

Pose ID 6464 Compound 1670 Pose 368

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
T10
L. infantum R5P L. infantum
Ligand Z56802793

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
14.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.55
Burial
81%
Hydrophobic fit
56%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.370
ADMET + ECO + DL
ADMETscore (GDS)
0.372
absorption · distr. · metab.
DLscore
0.421
drug-likeness
P(SAFE)
0.06
GDS classification
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.324 kcal/mol/HA) ✓ Good fit quality (FQ -10.61) ✓ Good H-bonds (3 bonds) ✓ Deep burial (81% SASA buried) ✗ Moderate strain (14.5 kcal/mol) ✗ Geometry warnings
Score
-23.835
kcal/mol
LE
-1.324
kcal/mol/HA
Fit Quality
-10.61
FQ (Leeson)
HAC
18
heavy atoms
MW
294
Da
LogP
3.38
cLogP
Final rank
0.9142
rank score
Inter norm
-1.420
normalised
Contacts
17
H-bonds 7
Strain ΔE
14.5 kcal/mol
SASA buried
81%
Lipo contact
56% BSA apolar/total
SASA unbound
499 Ų
Apolar buried
229 Ų

Interaction summary

HBA 3 HY 2 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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: permissive.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict7Strict recall0.54
HB same residue+role6HB role recall0.55
HB same residue6HB residue recall0.55

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
416 -0.02197705513071642 -1.35055 -24.9974 7 14 0 0.00 0.00 - no Open
398 0.4756929644349943 -1.47357 -25.319 3 11 0 0.00 0.00 - no Open
424 0.5658076263964957 -1.25601 -20.4768 6 13 0 0.00 0.00 - no Open
368 0.9142477678312333 -1.41951 -23.8348 7 17 16 0.94 0.55 - no Current
383 1.962238201095857 -1.51574 -25.6489 10 16 5 0.29 0.18 - no Open

Molecular metrics

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

Scoring & efficiency
Docking score -23.835kcal/mol
Ligand efficiency (LE) -1.3242kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.612
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 294.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.38
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 22.21kcal/mol
Minimised FF energy 7.74kcal/mol

SASA & burial

✓ computed
SASA (unbound) 499.0Ų
Total solvent-accessible surface area of free ligand
BSA total 405.6Ų
Buried surface area upon binding
BSA apolar 228.8Ų
Hydrophobic contacts buried
BSA polar 176.8Ų
Polar contacts buried
Fraction buried 81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 56.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2071.4Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 653.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)