Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T11

L. infantum SIR2 L. infantum

Ligand TC249

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 high Native strong SASA done

Strain ΔE

13.2 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.61, Jaccard 0.52, H-bond role recall 0.60

Burial

79%

Hydrophobic fit

78%

Reason: no major geometry red flags detected

2 protein-contact 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 (-1.026 kcal/mol/HA) ✓ Good fit quality (FQ -8.91) ✓ Good H-bonds (3 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (13.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)

Score

-22.579

kcal/mol

-1.026

kcal/mol/HA

Fit Quality

-8.91

FQ (Leeson)

HAC

heavy atoms

297

LogP

1.72

cLogP

Final rank

1.6582

rank score

Inter norm

-1.081

normalised

Contacts

H-bonds 6

Strain ΔE

13.2 kcal/mol

SASA buried

79%

Lipo contact

78% BSA apolar/total

SASA unbound

560 Å²

Apolar buried

347 Å²

Interaction summary

HBD 2 HBA 1 HY 7 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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: permissive.

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	0.52	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
209	1.658167985971869	-1.08099	-22.5789	6	14	11	0.61	0.60	-	no	Current
152	3.6619829451586017	-1.25544	-24.2995	9	16	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 -22.579kcal/mol

Ligand efficiency (LE) -1.0263kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.910

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

Heavy atom count 22HA

Physicochemical properties

Molecular weight 297.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.72

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 13.18kcal/mol

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

Docked FF energy 139.99kcal/mol

Minimised FF energy 126.80kcal/mol

SASA & burial

✓ computed

SASA (unbound) 559.7Å²

Total solvent-accessible surface area of free ligand

BSA total 444.2Å²

Buried surface area upon binding

BSA apolar 346.7Å²

Hydrophobic contacts buried

BSA polar 97.5Å²

Polar contacts buried

Fraction buried 79.4%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 78.0%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -1862.4Å²

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 977.2Å²

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