Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T11

L. infantum SIR2 L. infantum

Ligand ulfkktlib_709

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak SASA cached

Weak or marginal quality

Binding strong Geometry medium Native strong SASA done

Strain ΔE

10.1 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.78, Jaccard 0.78, H-bond role recall 0.20

Burial

72%

Hydrophobic fit

93%

Reason: no major geometry red flags detected

4 protein-contact clashes 4 intramolecular clashes

EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model

ECOscore

0.282

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.371

ADMET + ECO + DL

ADMETscore (GDS)

0.379

absorption · distr. · metab.

DLscore

0.411

drug-likeness

P(SAFE)

0.18

GDS classification

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Risk

Molecular report

Full metrics ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-0.863 kcal/mol/HA) ✓ Good fit quality (FQ -8.32) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Moderate strain (10.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (17)

Score

-25.883

kcal/mol

-0.863

kcal/mol/HA

Fit Quality

-8.32

FQ (Leeson)

HAC

heavy atoms

415

LogP

5.09

cLogP

Final rank

3.1160

rank score

Inter norm

-0.838

normalised

Contacts

H-bonds 3

Strain ΔE

10.1 kcal/mol

SASA buried

72%

Lipo contact

93% BSA apolar/total

SASA unbound

689 Å²

Apolar buried

464 Å²

Interaction summary

HBA 2 HY 7 PI 4 CLASH 4

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

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	0.78	RMSD	-
HB strict	1	Strict recall	0.20
HB same residue+role	1	HB role recall	0.20
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
152	2.973954690900901	-1.04597	-30.6278	6	18	0	0.00	0.00	-	no	Open
179	3.1160466592987506	-0.83768	-25.8827	3	14	14	0.78	0.20	-	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 -25.883kcal/mol

Ligand efficiency (LE) -0.8628kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.322

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

Heavy atom count 30HA

Physicochemical properties

Molecular weight 414.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.09

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 10.10kcal/mol

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

Docked FF energy 42.80kcal/mol

Minimised FF energy 32.71kcal/mol

SASA & burial

✓ computed

SASA (unbound) 688.5Å²

Total solvent-accessible surface area of free ligand

BSA total 497.3Å²

Buried surface area upon binding

BSA apolar 463.9Å²

Hydrophobic contacts buried

BSA polar 33.4Å²

Polar contacts buried

Fraction buried 72.2%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 93.3%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2002.8Å²

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 1008.0Å²

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