Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T11

L. infantum SIR2 L. infantum

Ligand ulfkktlib_239

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 but geometrically suspicious

Binding strong Geometry low Native strong SASA done

Strain ΔE

13.3 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.61, Jaccard 0.61, H-bond role recall 0.60

Burial

83%

Hydrophobic fit

90%

Reason: 7 internal clashes

7 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

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-1.822 kcal/mol/HA) ✓ Good fit quality (FQ -12.56) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Moderate strain (13.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)

Score

-23.690

kcal/mol

-1.822

kcal/mol/HA

Fit Quality

-12.56

FQ (Leeson)

HAC

heavy atoms

178

LogP

0.30

cLogP

Final rank

2.0832

rank score

Inter norm

-1.833

normalised

Contacts

H-bonds 6

Strain ΔE

13.3 kcal/mol

SASA buried

83%

Lipo contact

90% BSA apolar/total

SASA unbound

387 Å²

Apolar buried

288 Å²

Interaction summary

HBD 3 HBA 3 HY 4 PI 2 CLASH 0

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

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.

Name	5OL0	Contacts	18
Pose	Open native pose	HB	0
IFP residues	ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap	11	Native recall	0.61
Jaccard	0.61	RMSD	-
HB strict	3	Strict recall	0.60
HB same residue+role	3	HB role recall	0.60
HB same residue	3	HB residue recall	0.75

Protein summary

287 residues

Protein target	T11	Atoms	4391
Residues	287	Chains	1
Residue summary	LEU: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

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
177	2.0832444184974124	-1.83267	-23.6902	6	11	11	0.61	0.60	-	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 -23.690kcal/mol

Ligand efficiency (LE) -1.8223kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -12.561

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 13HA

Physicochemical properties

Molecular weight 178.2Da

Lipinski: ≤ 500 Da

LogP (cLogP) 0.30

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 13.27kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 59.88kcal/mol

Minimised FF energy 46.60kcal/mol

SASA & burial

✓ computed

SASA (unbound) 387.5Å²

Total solvent-accessible surface area of free ligand

BSA total 320.8Å²

Buried surface area upon binding

BSA apolar 287.6Å²

Hydrophobic contacts buried

BSA polar 33.2Å²

Polar contacts buried

Fraction buried 82.8%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 89.6%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -1764.5Å²

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 2380.0Å²

Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)

Complex non-polar SASA 960.0Å²

Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)