Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T11

L. infantum SIR2 L. infantum

Ligand OHD_Leishmania_324

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

10.4 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.78, Jaccard 0.74, H-bond role recall 0.40

Burial

76%

Hydrophobic fit

82%

Reason: no major geometry red flags detected

3 intramolecular clashes

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Daphnia EC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Algae IC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Bioaccum.

vB — Very bioaccumulative (BCF>5000)

Persistent

Yes

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Risk

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-0.951 kcal/mol/HA) ✓ Good fit quality (FQ -8.64) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Moderate strain (10.4 kcal/mol) ✗ Geometry warnings

Score

-23.761

kcal/mol

-0.951

kcal/mol/HA

Fit Quality

-8.64

FQ (Leeson)

HAC

heavy atoms

412

LogP

6.27

cLogP

Final rank

1.3033

rank score

Inter norm

-0.957

normalised

Contacts

H-bonds 2

Strain ΔE

10.4 kcal/mol

SASA buried

76%

Lipo contact

82% BSA apolar/total

SASA unbound

624 Å²

Apolar buried

392 Å²

Interaction summary

HBD 1 HBA 1 HY 7 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

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: 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	14	Native recall	0.78
Jaccard	0.74	RMSD	-
HB strict	2	Strict recall	0.40
HB same residue+role	2	HB role recall	0.40
HB same residue	2	HB residue recall	0.50

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
22	1.3032898004551086	-0.956726	-23.7613	2	15	14	0.78	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 -23.761kcal/mol

Ligand efficiency (LE) -0.9505kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.640

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

Heavy atom count 25HA

Physicochemical properties

Molecular weight 412.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 6.27

Lipinski: ≤ 5

Rotatable bonds 2

Conformational strain (MMFF94s)

Strain energy (ΔE) 10.38kcal/mol

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

Docked FF energy 47.67kcal/mol

Minimised FF energy 37.29kcal/mol

SASA & burial

✓ computed

SASA (unbound) 624.4Å²

Total solvent-accessible surface area of free ligand

BSA total 476.5Å²

Buried surface area upon binding

BSA apolar 391.7Å²

Hydrophobic contacts buried

BSA polar 84.8Å²

Polar contacts buried

Fraction buried 76.3%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 82.2%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -1941.8Å²

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 967.8Å²

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