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 ulfkktlib_3771

PDB9IFF↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Reject SASA cached

Promising but geometrically suspicious

Binding strong Geometry low Native strong SASA done

Strain ΔE

108.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.69, Jaccard 0.47

Burial

70%

Hydrophobic fit

77%

Reason: 14 internal clashes, strain 108.8 kcal/mol

strain ΔE 108.8 kcal/mol 14 intramolecular clashes 52% of hydrophobic surface appears solvent-exposed (12/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Not classified (>100 mg/L)

Daphnia EC₅₀

Not classified (>100 mg/L)

Algae IC₅₀

Not classified (>100 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.651 kcal/mol/HA) ✓ Good fit quality (FQ -6.61) ✓ Good H-bonds (3 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Extreme strain energy (108.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)

Score

-23.425

kcal/mol

-0.651

kcal/mol/HA

Fit Quality

-6.61

FQ (Leeson)

HAC

heavy atoms

497

LogP

1.79

cLogP

Final rank

4.9517

rank score

Inter norm

-0.653

normalised

Contacts

H-bonds 6

Strain ΔE

108.8 kcal/mol

SASA buried

70%

Lipo contact

77% BSA apolar/total

SASA unbound

779 Å²

Apolar buried

420 Å²

Interaction summary

HBD 1 HBA 2 HY 9 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)

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

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
341	4.951696799353345	-0.653172	-23.4248	6	15	9	0.69	-	-	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 -23.425kcal/mol

Ligand efficiency (LE) -0.6507kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.613

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

Heavy atom count 36HA

Physicochemical properties

Molecular weight 497.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.79

Lipinski: ≤ 5

Rotatable bonds 9

Conformational strain (MMFF94s)

Strain energy (ΔE) 108.78kcal/mol

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

Docked FF energy 183.99kcal/mol

Minimised FF energy 75.20kcal/mol

SASA & burial

✓ computed

SASA (unbound) 778.6Å²

Total solvent-accessible surface area of free ligand

BSA total 548.4Å²

Buried surface area upon binding

BSA apolar 420.0Å²

Hydrophobic contacts buried

BSA polar 128.4Å²

Polar contacts buried

Fraction buried 70.4%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 76.6%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3074.2Å²

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 1522.4Å²

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