Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand TC324

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

8.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.88, Jaccard 0.83, H-bond role recall 0.45

Burial

77%

Hydrophobic fit

78%

Reason: no major geometry red flags detected

2 protein-contact clashes 62% of hydrophobic surface is solvent-exposed (10/16 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model

ECOscore

0.768

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.475

ADMET + ECO + DL

ADMETscore (GDS)

0.380

absorption · distr. · metab.

DLscore

0.468

drug-likeness

P(SAFE)

0.89

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 (-1.075 kcal/mol/HA) ✓ Good fit quality (FQ -9.17) ✓ Good H-bonds (4 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (8.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)

Score

-22.571

kcal/mol

-1.075

kcal/mol/HA

Fit Quality

-9.17

FQ (Leeson)

HAC

heavy atoms

304

LogP

1.97

cLogP

Final rank

3.6149

rank score

Inter norm

-1.219

normalised

Contacts

H-bonds 9

Strain ΔE

8.8 kcal/mol

SASA buried

77%

Lipo contact

78% BSA apolar/total

SASA unbound

580 Å²

Apolar buried

346 Å²

Interaction summary

HBD 1 HBA 3 HY 2 PI 2 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	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	15	Native recall	0.88
Jaccard	0.83	RMSD	-
HB strict	5	Strict recall	0.38
HB same residue+role	5	HB role recall	0.45
HB same residue	5	HB residue recall	0.45

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
161	3.6148634622450255	-1.21942	-22.5713	9	16	15	0.88	0.45	-	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 -22.571kcal/mol

Ligand efficiency (LE) -1.0748kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.168

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 304.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.97

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 8.78kcal/mol

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

Docked FF energy -58.98kcal/mol

Minimised FF energy -67.76kcal/mol

SASA & burial

✓ computed

SASA (unbound) 580.0Å²

Total solvent-accessible surface area of free ligand

BSA total 445.5Å²

Buried surface area upon binding

BSA apolar 345.8Å²

Hydrophobic contacts buried

BSA polar 99.7Å²

Polar contacts buried

Fraction buried 76.8%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 77.6%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2237.7Å²

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 660.0Å²

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