FAIRMol

NMT-TY0554

Pose ID 6336 Compound 3495 Pose 240

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 NMT-TY0554

3D complex viewer

Strict H-bonds Permissive H-bonds
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
62.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.71, Jaccard 0.71, H-bond role recall 0.55
Burial
71%
Hydrophobic fit
66%
Reason: strain 62.5 kcal/mol
strain ΔE 62.5 kcal/mol 4 protein-contact clashes 4 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.178 kcal/mol/HA) ✓ Good fit quality (FQ -10.05) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Extreme strain energy (62.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-24.737
kcal/mol
LE
-1.178
kcal/mol/HA
Fit Quality
-10.05
FQ (Leeson)
HAC
21
heavy atoms
MW
311
Da
LogP
-0.34
cLogP
Final rank
3.7158
rank score
Inter norm
-1.144
normalised
Contacts
12
H-bonds 10
Strain ΔE
62.5 kcal/mol
SASA buried
71%
Lipo contact
66% BSA apolar/total
SASA unbound
510 Ų
Apolar buried
239 Ų

Interaction summary

HBD 1 HBA 8 HY 0 PI 3 CLASH 4

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

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

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.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap12Native recall0.71
Jaccard0.71RMSD-
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
240 3.7157754954642153 -1.14432 -24.7369 10 12 12 0.71 0.55 - 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 -24.737kcal/mol
Ligand efficiency (LE) -1.1779kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.047
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 311.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.34
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 62.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -87.76kcal/mol
Minimised FF energy -150.27kcal/mol

SASA & burial

✓ computed
SASA (unbound) 509.6Ų
Total solvent-accessible surface area of free ligand
BSA total 361.5Ų
Buried surface area upon binding
BSA apolar 239.5Ų
Hydrophobic contacts buried
BSA polar 122.0Ų
Polar contacts buried
Fraction buried 70.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2073.0Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 658.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)