Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand Z31309289

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

12.0 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.94, Jaccard 0.89, H-bond role recall 0.73

Burial

79%

Hydrophobic fit

68%

Reason: 7 internal clashes

7 protein-contact clashes 7 intramolecular clashes 53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model

ECOscore

0.282

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.379

ADMET + ECO + DL

ADMETscore (GDS)

0.388

absorption · distr. · metab.

DLscore

0.421

drug-likeness

P(SAFE)

0.22

GDS classification

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-0.828 kcal/mol/HA) ✓ Good fit quality (FQ -7.07) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Moderate strain (12.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)

Score

-17.395

kcal/mol

-0.828

kcal/mol/HA

Fit Quality

-7.07

FQ (Leeson)

HAC

heavy atoms

274

LogP

2.90

cLogP

Final rank

2.8539

rank score

Inter norm

-1.222

normalised

Contacts

H-bonds 11

Strain ΔE

12.0 kcal/mol

SASA buried

79%

Lipo contact

68% BSA apolar/total

SASA unbound

526 Å²

Apolar buried

285 Å²

Interaction summary

HBA 9 PC 1 HY 3 PI 1 CLASH 7

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 8.

PC · Polar contacts (possible, no H geometry)

HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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	6FXW	Contacts	17
Pose	Open native pose	HB	0
IFP residues	ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap	16	Native recall	0.94
Jaccard	0.89	RMSD	-
HB strict	9	Strict recall	0.69
HB same residue+role	8	HB role recall	0.73
HB same residue	10	HB residue recall	0.91

Protein summary

155 residues

Protein target	T10	Atoms	4590
Residues	155	Chains	1
Residue summary	ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
656	2.8538601164203743	-1.22168	-17.395	11	17	16	0.94	0.73	-	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 -17.395kcal/mol

Ligand efficiency (LE) -0.8283kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.065

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 274.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.90

Lipinski: ≤ 5

Rotatable bonds 2

Conformational strain (MMFF94s)

Strain energy (ΔE) 12.02kcal/mol

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

Docked FF energy 64.72kcal/mol

Minimised FF energy 52.70kcal/mol

SASA & burial

✓ computed

SASA (unbound) 525.5Å²

Total solvent-accessible surface area of free ligand

BSA total 416.3Å²

Buried surface area upon binding

BSA apolar 284.9Å²

Hydrophobic contacts buried

BSA polar 131.3Å²

Polar contacts buried

Fraction buried 79.2%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 68.4%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2149.5Å²

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 2417.4Å²

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

Complex non-polar SASA 661.8Å²

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