FAIRMol

NMT-TY0775

Pose ID 6358 Compound 1306 Pose 262

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-TY0775

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
30.3 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.36
Burial
75%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.974 kcal/mol/HA) ✓ Good fit quality (FQ -8.46) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (30.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-21.433
kcal/mol
LE
-0.974
kcal/mol/HA
Fit Quality
-8.46
FQ (Leeson)
HAC
22
heavy atoms
MW
322
Da
LogP
0.40
cLogP
Strain ΔE
30.3 kcal/mol
SASA buried
75%
Lipo contact
70% BSA apolar/total
SASA unbound
554 Ų
Apolar buried
292 Ų

Interaction summary

HB 11 HY 4 PI 2 CLASH 4
Final rank4.782Score-21.433
Inter norm-1.123Intra norm0.148
Top1000noExcludedno
Contacts18H-bonds11
Artifact reasongeometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.3
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 SER46 THR74 TYR49

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

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
Jaccard0.94RMSD-
HB strict6Strict recall0.46
HB same residue+role4HB role recall0.36
HB same residue5HB residue recall0.45

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
282 0.6442195763958853 -1.32944 -27.1023 10 14 0 0.00 0.00 - no Open
299 1.5046437215015587 -1.5794 -31.0608 11 18 0 0.00 0.00 - no Open
303 2.2034459721359783 -1.62133 -31.8731 11 18 0 0.00 0.00 - no Open
347 2.24616501655484 -0.894267 -18.0489 7 10 0 0.00 0.00 - no Open
316 2.2908060151210927 -1.09483 -22.2614 6 14 0 0.00 0.00 - no Open
363 2.5675353354275776 -1.44318 -30.7392 9 17 0 0.00 0.00 - no Open
262 4.781991966211684 -1.12261 -21.4331 11 18 17 1.00 0.36 - 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 -21.433kcal/mol
Ligand efficiency (LE) -0.9742kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.458
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 322.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.40
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -110.73kcal/mol
Minimised FF energy -141.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 553.7Ų
Total solvent-accessible surface area of free ligand
BSA total 414.9Ų
Buried surface area upon binding
BSA apolar 291.8Ų
Hydrophobic contacts buried
BSA polar 123.1Ų
Polar contacts buried
Fraction buried 74.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2151.8Ų
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 660.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)