FAIRMol

ulfkktlib_1124

Pose ID 6219 Compound 3534 Pose 123

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 ulfkktlib_1124

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
35.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.82
Burial
83%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 91% of hydrophobic surface is solvent-exposed (10/11 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.359 kcal/mol/HA) ✓ Good fit quality (FQ -10.89) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (35.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-24.464
kcal/mol
LE
-1.359
kcal/mol/HA
Fit Quality
-10.89
FQ (Leeson)
HAC
18
heavy atoms
MW
250
Da
LogP
0.87
cLogP
Final rank
4.3617
rank score
Inter norm
-1.423
normalised
Contacts
15
H-bonds 14
Strain ΔE
35.9 kcal/mol
SASA buried
83%
Lipo contact
70% BSA apolar/total
SASA unbound
513 Ų
Apolar buried
296 Ų

Interaction summary

HBD 1 HBA 10 HY 1 PI 0 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 8.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap14Native recall0.82
Jaccard0.78RMSD-
HB strict9Strict recall0.69
HB same residue+role9HB role recall0.82
HB same residue9HB residue recall0.82

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
123 4.361692757877249 -1.42276 -24.4642 14 15 14 0.82 0.82 - 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 -24.464kcal/mol
Ligand efficiency (LE) -1.3591kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.892
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 250.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.87
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 35.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 31.83kcal/mol
Minimised FF energy -4.08kcal/mol

SASA & burial

✓ computed
SASA (unbound) 513.1Ų
Total solvent-accessible surface area of free ligand
BSA total 423.9Ų
Buried surface area upon binding
BSA apolar 296.2Ų
Hydrophobic contacts buried
BSA polar 127.6Ų
Polar contacts buried
Fraction buried 82.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2156.9Ų
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 645.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)