FAIRMol

ulfkktlib_3143

Pose ID 6974 Compound 3604 Pose 200

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
T11
L. infantum SIR2 L. infantum
Ligand ulfkktlib_3143

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
8.1 kcal/mol
Protein clashes
0
Internal clashes
4
Native overlap
contact recall 0.61, Jaccard 0.58, H-bond role recall 0.40
Burial
87%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
4 intramolecular 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 ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.920 kcal/mol/HA) ✓ Good fit quality (FQ -13.23) ✓ Good H-bonds (3 bonds) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Moderate strain (8.1 kcal/mol) ✗ Geometry warnings
Score
-24.955
kcal/mol
LE
-1.920
kcal/mol/HA
Fit Quality
-13.23
FQ (Leeson)
HAC
13
heavy atoms
MW
218
Da
LogP
-2.71
cLogP
Final rank
0.2579
rank score
Inter norm
-1.942
normalised
Contacts
12
H-bonds 3
Strain ΔE
8.1 kcal/mol
SASA buried
87%
Lipo contact
66% BSA apolar/total
SASA unbound
421 Ų
Apolar buried
244 Ų

Interaction summary

HBD 3 HY 8 PI 0 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap11Native recall0.61
Jaccard0.58RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
200 0.25792509159120935 -1.94202 -24.9552 3 12 11 0.61 0.40 - 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 -24.955kcal/mol
Ligand efficiency (LE) -1.9196kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -13.232
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 13HA

Physicochemical properties
Molecular weight 218.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -2.71
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.14kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -304.45kcal/mol
Minimised FF energy -312.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 420.7Ų
Total solvent-accessible surface area of free ligand
BSA total 367.8Ų
Buried surface area upon binding
BSA apolar 244.1Ų
Hydrophobic contacts buried
BSA polar 123.8Ų
Polar contacts buried
Fraction buried 87.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1700.6Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 945.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)