FAIRMol

MK151

Pose ID 9868 Compound 741 Pose 382

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
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 MK151
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
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
19.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.44
Burial
65%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
1 protein-contact 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
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
No
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 (-0.660 kcal/mol/HA) ✓ Good fit quality (FQ -6.37) ✓ Strong H-bond network (6 bonds) ✓ Good burial (65% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Moderate strain (19.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-19.810
kcal/mol
LE
-0.660
kcal/mol/HA
Fit Quality
-6.37
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
3.80
cLogP
Final rank
3.2840
rank score
Inter norm
-0.790
normalised
Contacts
13
H-bonds 10
Strain ΔE
19.7 kcal/mol
SASA buried
65%
Lipo contact
76% BSA apolar/total
SASA unbound
696 Ų
Apolar buried
343 Ų

Interaction summary

HBD 2 HBA 4 HY 3 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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

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.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap8Native recall0.62
Jaccard0.44RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
Residue summaryVAL: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

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
270 0.41464125782172895 -1.24727 -30.931 5 18 0 0.00 - - no Open
254 0.6988781872574225 -1.25188 -32.2522 4 18 0 0.00 - - no Open
251 0.7250052548167374 -1.13109 -29.7477 9 16 0 0.00 - - no Open
261 1.0426509139693059 -1.20512 -33.9388 8 16 0 0.00 - - no Open
325 1.1123859942003849 -0.870106 -23.9953 5 17 0 0.00 - - no Open
284 1.2799241570993618 -0.701211 -16.1709 2 15 0 0.00 - - no Open
261 2.1714771596576723 -0.876999 -24.0478 4 20 0 0.00 - - no Open
242 2.173345721097384 -0.939642 -26.2628 3 17 0 0.00 - - no Open
268 2.258376845222224 -1.34754 -36.7611 6 18 0 0.00 - - no Open
286 2.455516370069698 -0.756571 -20.7825 5 16 0 0.00 - - no Open
231 2.507441772388101 -0.993468 -27.2209 10 16 0 0.00 - - no Open
388 2.646525773858347 -0.921618 -24.6948 7 9 7 0.54 - - no Open
310 3.2694404438220586 -0.809948 -22.0335 6 20 0 0.00 - - no Open
382 3.283984438521126 -0.790489 -19.8104 10 13 8 0.62 - - no Current
207 3.3094615427951894 -1.10423 -30.2339 10 20 0 0.00 - - no Open
234 3.409408458633953 -1.09234 -29.4077 12 20 0 0.00 - - no Open
245 3.4162752319055487 -0.920939 -25.2102 5 18 0 0.00 - - no Open
310 3.5161728665857086 -0.795591 -22.0764 7 13 0 0.00 - - no Open
391 3.596788774445806 -0.962215 -24.9581 7 10 8 0.62 - - no Open
187 3.6651296797272988 -1.08872 -28.1762 10 20 0 0.00 - - no Open
308 3.819364771089957 -0.792144 -21.3443 5 18 0 0.00 - - no Open
264 3.966830308384504 -0.853893 -24.9405 6 14 0 0.00 - - no Open
286 4.439393815944125 -0.990465 -24.6013 12 19 0 0.00 - - no Open
283 4.505496780270578 -0.967133 -27.3864 10 16 0 0.00 - - no Open
290 4.658138957438228 -0.76781 -20.3267 6 18 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 -19.810kcal/mol
Ligand efficiency (LE) -0.6603kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.370
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 409.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.80
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 49.33kcal/mol
Minimised FF energy 29.63kcal/mol

SASA & burial

✓ computed
SASA (unbound) 696.3Ų
Total solvent-accessible surface area of free ligand
BSA total 449.9Ų
Buried surface area upon binding
BSA apolar 343.0Ų
Hydrophobic contacts buried
BSA polar 106.9Ų
Polar contacts buried
Fraction buried 64.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3044.0Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1541.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)