FAIRMol

NMT-TY0301

Pose ID 6321 Compound 3453 Pose 225

DB fairmolDocking 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-TY0301

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
23.5 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.71, Jaccard 0.67, H-bond role recall 0.55
Burial
78%
Hydrophobic fit
74%
Reason: 6 internal clashes
6 protein-contact clashes 6 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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.272 kcal/mol/HA) ✓ Good fit quality (FQ -10.19) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ High strain energy (23.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.890
kcal/mol
LE
-1.272
kcal/mol/HA
Fit Quality
-10.19
FQ (Leeson)
HAC
18
heavy atoms
MW
311
Da
LogP
1.79
cLogP
Final rank
3.1277
rank score
Inter norm
-1.398
normalised
Contacts
13
H-bonds 10
Strain ΔE
23.5 kcal/mol
SASA buried
78%
Lipo contact
74% BSA apolar/total
SASA unbound
478 Ų
Apolar buried
276 Ų

Interaction summary

HBD 1 HBA 7 HY 3 PI 1 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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.
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
Jaccard0.67RMSD-
HB strict6Strict recall0.46
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
225 3.127716168468659 -1.39774 -22.8899 10 13 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 -22.890kcal/mol
Ligand efficiency (LE) -1.2717kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.191
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 311.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.79
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -43.33kcal/mol
Minimised FF energy -66.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 477.5Ų
Total solvent-accessible surface area of free ligand
BSA total 371.4Ų
Buried surface area upon binding
BSA apolar 275.8Ų
Hydrophobic contacts buried
BSA polar 95.5Ų
Polar contacts buried
Fraction buried 77.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2136.6Ų
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 653.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)