Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T11

L. infantum SIR2 L. infantum

Ligand Z2670801365

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

3.3 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.56, Jaccard 0.56, H-bond role recall 0.40

Burial

92%

Hydrophobic fit

87%

Reason: no major geometry red flags detected

4 protein-contact clashes 4 intramolecular clashes

EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model

ECOscore

0.225

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.485

ADMET + ECO + DL

ADMETscore (GDS)

0.597

absorption · distr. · metab.

DLscore

0.443

drug-likeness

P(SAFE)

0.50

GDS classification

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Low conformational strain (3.3 kcal/mol) ✓ Excellent LE (-1.815 kcal/mol/HA) ✓ Good fit quality (FQ -12.51) ✓ Good H-bonds (4 bonds) ✓ Deep burial (92% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Geometry warnings

Score

-23.599

kcal/mol

-1.815

kcal/mol/HA

Fit Quality

-12.51

FQ (Leeson)

HAC

heavy atoms

189

LogP

2.87

cLogP

Final rank

1.8258

rank score

Inter norm

-1.833

normalised

Contacts

H-bonds 5

Strain ΔE

3.3 kcal/mol

SASA buried

92%

Lipo contact

87% BSA apolar/total

SASA unbound

398 Å²

Apolar buried

319 Å²

Interaction summary

HBD 2 HBA 2 HY 7 PI 3 CLASH 4

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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	10	Native recall	0.56
Jaccard	0.56	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
652	1.825792162505085	-1.83318	-23.5986	5	10	10	0.56	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 -23.599kcal/mol

Ligand efficiency (LE) -1.8153kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -12.513

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

Heavy atom count 13HA

Physicochemical properties

Molecular weight 189.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.87

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 3.32kcal/mol

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

Docked FF energy 14.35kcal/mol

Minimised FF energy 11.03kcal/mol

SASA & burial

✓ computed

SASA (unbound) 397.8Å²

Total solvent-accessible surface area of free ligand

BSA total 364.9Å²

Buried surface area upon binding

BSA apolar 318.8Å²

Hydrophobic contacts buried

BSA polar 46.1Å²

Polar contacts buried

Fraction buried 91.7%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 87.4%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -1773.9Å²

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 954.6Å²

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