FAIRMol

OHD_TB2022_44

Pose ID 9546 Compound 31 Pose 60

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_TB2022_44
PDB9IFF↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
16.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.40
Burial
79%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.936 kcal/mol/HA) ✓ Good fit quality (FQ -8.12) ✓ Good H-bonds (4 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Moderate strain (16.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-20.587
kcal/mol
LE
-0.936
kcal/mol/HA
Fit Quality
-8.12
FQ (Leeson)
HAC
22
heavy atoms
MW
335
Da
LogP
3.13
cLogP
Final rank
2.0098
rank score
Inter norm
-1.101
normalised
Contacts
15
H-bonds 5
Strain ΔE
16.6 kcal/mol
SASA buried
79%
Lipo contact
90% BSA apolar/total
SASA unbound
553 Ų
Apolar buried
397 Ų

Interaction summary

HBD 3 HBA 1 HY 8 PI 1 CLASH 2

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

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
Jaccard0.40RMSD-
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
78 -0.20912994509114985 -1.75118 -36.1308 6 18 0 0.00 - - no Open
84 0.5438443585937882 -1.2573 -27.98 5 15 0 0.00 - - no Open
80 0.6506929664465294 -1.24509 -27.1953 5 16 0 0.00 - - no Open
68 0.7497043112738141 -1.73014 -35.9228 6 16 0 0.00 - - no Open
75 1.5541187281168434 -1.03619 -21.9615 5 15 0 0.00 - - no Open
77 1.9234445748383517 -1.24712 -26.67 7 19 0 0.00 - - no Open
60 2.0098157272063952 -1.10131 -20.5867 5 15 8 0.62 - - no Current
62 2.071239823785125 -1.01983 -22.2505 8 16 0 0.00 - - no Open
67 2.518150442780698 -1.30567 -25.2304 6 21 0 0.00 - - no Open
73 3.396519251747581 -0.9275 -16.5183 6 12 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 -20.587kcal/mol
Ligand efficiency (LE) -0.9358kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.124
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 335.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.13
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 2.72kcal/mol
Minimised FF energy -13.86kcal/mol

SASA & burial

✓ computed
SASA (unbound) 553.1Ų
Total solvent-accessible surface area of free ligand
BSA total 439.2Ų
Buried surface area upon binding
BSA apolar 396.7Ų
Hydrophobic contacts buried
BSA polar 42.5Ų
Polar contacts buried
Fraction buried 79.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2965.4Ų
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 1541.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)