FAIRMol

KB_Leish_54

Pose ID 6169 Compound 2298 Pose 73

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 KB_Leish_54

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 high Native strong SASA done
Strain ΔE
22.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.76, Jaccard 0.68, H-bond role recall 0.55
Burial
65%
Hydrophobic fit
62%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.888 kcal/mol/HA) ✓ Good fit quality (FQ -8.38) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (62%) ✗ High strain energy (22.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-24.866
kcal/mol
LE
-0.888
kcal/mol/HA
Fit Quality
-8.38
FQ (Leeson)
HAC
28
heavy atoms
MW
419
Da
LogP
3.01
cLogP
Final rank
5.1433
rank score
Inter norm
-1.075
normalised
Contacts
15
H-bonds 12
Strain ΔE
22.8 kcal/mol
SASA buried
65%
Lipo contact
62% BSA apolar/total
SASA unbound
642 Ų
Apolar buried
260 Ų

Interaction summary

HBA 11 HY 2 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.

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 overlap13Native recall0.76
Jaccard0.68RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue8HB residue recall0.73

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
391 0.8112587710984578 -0.883156 -21.7804 4 19 0 0.00 0.00 - no Open
388 1.761457712336876 -1.18388 -28.0949 12 17 5 0.29 0.27 - no Open
484 2.388298171391906 -0.868572 -20.6754 5 12 0 0.00 0.00 - no Open
101 2.911216982679596 -0.879119 -20.3872 5 13 0 0.00 0.00 - no Open
95 2.970006987126121 -1.08769 -25.015 13 16 5 0.29 0.18 - no Open
379 3.450130273935065 -0.998633 -22.0405 14 15 13 0.76 0.55 - no Open
423 3.7405836219795368 -1.00578 -24.1953 10 15 0 0.00 0.00 - no Open
160 3.885655564123343 -0.784425 -18.1914 7 14 0 0.00 0.00 - no Open
100 4.225272845749715 -1.07342 -27.2468 7 13 0 0.00 0.00 - no Open
73 5.143261743022093 -1.07475 -24.8662 12 15 13 0.76 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 -24.866kcal/mol
Ligand efficiency (LE) -0.8881kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.384
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 419.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.01
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -16.41kcal/mol
Minimised FF energy -39.23kcal/mol

SASA & burial

✓ computed
SASA (unbound) 642.3Ų
Total solvent-accessible surface area of free ligand
BSA total 419.6Ų
Buried surface area upon binding
BSA apolar 259.9Ų
Hydrophobic contacts buried
BSA polar 159.7Ų
Polar contacts buried
Fraction buried 65.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 61.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2183.8Ų
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 670.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)