FAIRMol

NMT-TY0831

Pose ID 6362 Compound 3505 Pose 266

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-TY0831

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
19.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.59, Jaccard 0.56, H-bond role recall 0.27
Burial
73%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
2 protein-contact clashes 40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.236 kcal/mol/HA) ✓ Good fit quality (FQ -10.13) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Moderate strain (19.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-23.485
kcal/mol
LE
-1.236
kcal/mol/HA
Fit Quality
-10.13
FQ (Leeson)
HAC
19
heavy atoms
MW
282
Da
LogP
-0.55
cLogP
Final rank
3.8693
rank score
Inter norm
-1.313
normalised
Contacts
11
H-bonds 14
Strain ΔE
19.4 kcal/mol
SASA buried
73%
Lipo contact
68% BSA apolar/total
SASA unbound
458 Ų
Apolar buried
228 Ų

Interaction summary

HBD 1 HBA 6 HY 1 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 overlap10Native recall0.59
Jaccard0.56RMSD-
HB strict4Strict recall0.31
HB same residue+role3HB role recall0.27
HB same residue3HB residue recall0.27

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
266 3.8693294517896426 -1.31331 -23.4854 14 11 10 0.59 0.27 - 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 -23.485kcal/mol
Ligand efficiency (LE) -1.2361kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.132
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 282.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.55
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -124.49kcal/mol
Minimised FF energy -143.93kcal/mol

SASA & burial

✓ computed
SASA (unbound) 458.2Ų
Total solvent-accessible surface area of free ligand
BSA total 336.4Ų
Buried surface area upon binding
BSA apolar 228.3Ų
Hydrophobic contacts buried
BSA polar 108.0Ų
Polar contacts buried
Fraction buried 73.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2064.6Ų
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 649.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)