Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T15

T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site

Ligand OSA_Lib_148

PDB9IFF↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak SASA cached

Promising but geometrically suspicious

Binding strong Geometry low Native strong SASA done

Strain ΔE

12.7 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.69, Jaccard 0.47

Burial

74%

Hydrophobic fit

92%

Reason: 11 internal clashes

11 intramolecular clashes 52% of hydrophobic surface appears solvent-exposed (13/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Daphnia EC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Algae IC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

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 (-0.853 kcal/mol/HA) ✓ Good fit quality (FQ -8.23) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ Moderate strain (12.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)

Score

-25.582

kcal/mol

-0.853

kcal/mol/HA

Fit Quality

-8.23

FQ (Leeson)

HAC

heavy atoms

444

LogP

4.35

cLogP

Final rank

2.5626

rank score

Inter norm

-0.920

normalised

Contacts

H-bonds 2

Strain ΔE

12.7 kcal/mol

SASA buried

74%

Lipo contact

92% BSA apolar/total

SASA unbound

691 Å²

Apolar buried

475 Å²

Interaction summary

HBD 2 HY 10 PI 0 CLASH 0

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PI · π–π interactions

No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes

No clash · clashes detected for this pose.

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	9IFF	Contacts	13
Pose	Open native pose	HB	0
IFP residues	ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap	9	Native recall	0.69
Jaccard	0.47	RMSD	-
HB strict	0	Strict recall	-
HB same residue+role	0	HB role recall	-
HB same residue	0	HB residue recall	-

Protein summary

489 residues

Protein target	T15	Atoms	7420
Residues	489	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
214	2.562639166924622	-0.919738	-25.582	2	15	9	0.69	-	-	no	Current
204	3.2984942401279276	-0.878632	-25.2008	2	15	0	0.00	-	-	no	Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -25.582kcal/mol

Ligand efficiency (LE) -0.8527kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.226

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

Heavy atom count 30HA

Physicochemical properties

Molecular weight 444.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.35

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 12.65kcal/mol

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

Docked FF energy 60.12kcal/mol

Minimised FF energy 47.47kcal/mol

SASA & burial

✓ computed

SASA (unbound) 690.7Å²

Total solvent-accessible surface area of free ligand

BSA total 514.4Å²

Buried surface area upon binding

BSA apolar 475.2Å²

Hydrophobic contacts buried

BSA polar 39.2Å²

Polar contacts buried

Fraction buried 74.5%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 92.4%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3117.0Å²

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 4005.2Å²

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

Complex non-polar SASA 1531.1Å²

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