FAIRMol

OHD_MAC_74

Pose ID 9969 Compound 495 Pose 483

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 OHD_MAC_74
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
48.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.77, Jaccard 0.50
Burial
67%
Hydrophobic fit
75%
Reason: strain 48.2 kcal/mol
strain ΔE 48.2 kcal/mol 2 protein-contact clashes 37% of hydrophobic surface appears solvent-exposed (7/19 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
No
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 (-0.744 kcal/mol/HA) ✓ Good fit quality (FQ -7.18) ✓ Good H-bonds (5 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Extreme strain energy (48.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (17)
Score
-22.319
kcal/mol
LE
-0.744
kcal/mol/HA
Fit Quality
-7.18
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
-0.21
cLogP
Final rank
3.9497
rank score
Inter norm
-0.979
normalised
Contacts
17
H-bonds 9
Strain ΔE
48.2 kcal/mol
SASA buried
67%
Lipo contact
75% BSA apolar/total
SASA unbound
667 Ų
Apolar buried
336 Ų

Interaction summary

HBD 3 HBA 2 HY 8 PI 1 CLASH 2

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

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.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap10Native recall0.77
Jaccard0.50RMSD-
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
372 1.6772197169597403 -1.11162 -28.6929 9 14 0 0.00 - - no Open
322 1.8058197940808594 -1.09139 -28.8387 9 16 0 0.00 - - no Open
454 2.8116145569527484 -0.890053 -20.7346 6 12 0 0.00 - - no Open
483 3.949712740102244 -0.97949 -22.319 9 17 10 0.77 - - no Current
377 4.059032179203434 -0.66171 -19.1835 9 9 0 0.00 - - no Open
349 4.575617357443132 -1.12684 -23.9686 10 16 0 0.00 - - no Open
326 5.660901362689888 -0.850041 -19.56 10 19 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 -22.319kcal/mol
Ligand efficiency (LE) -0.7440kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.177
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 409.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.21
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 48.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 184.41kcal/mol
Minimised FF energy 136.18kcal/mol

SASA & burial

✓ computed
SASA (unbound) 667.3Ų
Total solvent-accessible surface area of free ligand
BSA total 448.5Ų
Buried surface area upon binding
BSA apolar 335.6Ų
Hydrophobic contacts buried
BSA polar 112.9Ų
Polar contacts buried
Fraction buried 67.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2921.9Ų
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 1600.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)