FAIRMol

NMT-TY1026

Pose ID 6388 Compound 2035 Pose 292

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-TY1026

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
36.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 0.45
Burial
74%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
2 protein-contact 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 (-0.987 kcal/mol/HA) ✓ Good fit quality (FQ -8.57) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Very high strain energy (36.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-21.720
kcal/mol
LE
-0.987
kcal/mol/HA
Fit Quality
-8.57
FQ (Leeson)
HAC
22
heavy atoms
MW
320
Da
LogP
1.27
cLogP
Final rank
3.0438
rank score
Inter norm
-1.079
normalised
Contacts
17
H-bonds 10
Strain ΔE
36.0 kcal/mol
SASA buried
74%
Lipo contact
73% BSA apolar/total
SASA unbound
572 Ų
Apolar buried
312 Ų

Interaction summary

HBA 9 HY 2 PI 2 CLASH 2

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 overlap17Native recall1.00
Jaccard1.00RMSD-
HB strict6Strict recall0.46
HB same residue+role5HB role recall0.45
HB same residue5HB residue recall0.45

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
303 1.3621017636939836 -1.31826 -27.4623 6 13 0 0.00 0.00 - no Open
292 3.0437914457732913 -1.07883 -21.7203 10 17 17 1.00 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 -21.720kcal/mol
Ligand efficiency (LE) -0.9873kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.572
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 320.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.27
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -51.93kcal/mol
Minimised FF energy -87.93kcal/mol

SASA & burial

✓ computed
SASA (unbound) 572.0Ų
Total solvent-accessible surface area of free ligand
BSA total 425.9Ų
Buried surface area upon binding
BSA apolar 312.2Ų
Hydrophobic contacts buried
BSA polar 113.7Ų
Polar contacts buried
Fraction buried 74.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2194.4Ų
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 666.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)