FAIRMol

ulfkktlib_1134

Pose ID 6220 Compound 48 Pose 124

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 ulfkktlib_1134

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
10.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.71, Jaccard 0.60, H-bond role recall 0.27
Burial
73%
Hydrophobic fit
94%
Reason: no major geometry red flags detected
1 protein-contact clashes 52% of hydrophobic surface appears solvent-exposed (11/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.949 kcal/mol/HA) ✓ Good fit quality (FQ -8.74) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ Moderate strain (10.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-24.669
kcal/mol
LE
-0.949
kcal/mol/HA
Fit Quality
-8.74
FQ (Leeson)
HAC
26
heavy atoms
MW
342
Da
LogP
2.86
cLogP
Final rank
2.5411
rank score
Inter norm
-0.937
normalised
Contacts
15
H-bonds 7
Strain ΔE
10.9 kcal/mol
SASA buried
73%
Lipo contact
94% BSA apolar/total
SASA unbound
631 Ų
Apolar buried
433 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap12Native recall0.71
Jaccard0.60RMSD-
HB strict3Strict recall0.23
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
252 0.6351276729893204 -0.98825 -18.385 4 16 0 0.00 0.00 - no Open
279 0.6817625182077043 -0.988168 -21.9482 4 18 0 0.00 0.00 - no Open
182 0.9790582483332615 -0.973308 -18.7798 1 18 0 0.00 0.00 - no Open
178 2.0794038961210193 -1.19406 -32.2347 7 18 0 0.00 0.00 - no Open
124 2.5411078406966285 -0.936734 -24.6689 7 15 12 0.71 0.27 - no Current
198 2.963705010450679 -0.848632 -18.9988 4 17 0 0.00 0.00 - no Open
307 3.457122374934365 -0.926842 -25.3998 4 15 0 0.00 0.00 - no Open
223 4.578131990750444 -0.722597 -19.109 4 12 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -24.669kcal/mol
Ligand efficiency (LE) -0.9488kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.742
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 342.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.86
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 57.55kcal/mol
Minimised FF energy 46.60kcal/mol

SASA & burial

✓ computed
SASA (unbound) 631.1Ų
Total solvent-accessible surface area of free ligand
BSA total 462.5Ų
Buried surface area upon binding
BSA apolar 433.4Ų
Hydrophobic contacts buried
BSA polar 29.1Ų
Polar contacts buried
Fraction buried 73.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2323.5Ų
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 685.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)