Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand Z1515385080

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

38.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.94, Jaccard 0.94, H-bond role recall 0.55

Burial

76%

Hydrophobic fit

70%

Reason: no major geometry red flags detected

3 protein-contact clashes 3 intramolecular clashes

EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model

ECOscore

0.902

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.653

ADMET + ECO + DL

ADMETscore (GDS)

0.680

absorption · distr. · metab.

DLscore

0.458

drug-likeness

P(SAFE)

0.08

GDS classification

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

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

✓ Excellent LE (-1.192 kcal/mol/HA) ✓ Good fit quality (FQ -10.17) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (38.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)

Score

-25.041

kcal/mol

-1.192

kcal/mol/HA

Fit Quality

-10.17

FQ (Leeson)

HAC

heavy atoms

310

LogP

0.30

cLogP

Final rank

4.5166

rank score

Inter norm

-1.174

normalised

Contacts

H-bonds 11

Strain ΔE

38.8 kcal/mol

SASA buried

76%

Lipo contact

70% BSA apolar/total

SASA unbound

535 Å²

Apolar buried

285 Å²

Interaction summary

HBA 10 HY 3 PI 3 CLASH 3

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.

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	0.94	RMSD	-
HB strict	7	Strict recall	0.54
HB same residue+role	6	HB role recall	0.55
HB same residue	7	HB residue recall	0.64

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
638	3.1540764920873436	-1.00335	-21.7074	7	13	0	0.00	0.00	-	no	Open
634	4.516576927997966	-1.17375	-25.0408	11	16	16	0.94	0.55	-	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 -25.041kcal/mol

Ligand efficiency (LE) -1.1924kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -10.171

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 310.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 0.30

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 38.78kcal/mol

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

Docked FF energy -6.21kcal/mol

Minimised FF energy -44.99kcal/mol

SASA & burial

✓ computed

SASA (unbound) 535.2Å²

Total solvent-accessible surface area of free ligand

BSA total 403.9Å²

Buried surface area upon binding

BSA apolar 284.8Å²

Hydrophobic contacts buried

BSA polar 119.1Å²

Polar contacts buried

Fraction buried 75.5%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 70.5%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2156.8Å²

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 2417.4Å²

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

Complex non-polar SASA 662.8Å²

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