FAIRMol

OHD_MAC_3

Pose ID 9947 Compound 394 Pose 461

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_3
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
51.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.85, Jaccard 0.52
Burial
71%
Hydrophobic fit
73%
Reason: strain 51.5 kcal/mol
strain ΔE 51.5 kcal/mol 1 protein-contact clashes 40% of hydrophobic surface appears solvent-exposed (10/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.473 kcal/mol/HA) ✓ Good fit quality (FQ -4.85) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Extreme strain energy (51.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-17.520
kcal/mol
LE
-0.473
kcal/mol/HA
Fit Quality
-4.85
FQ (Leeson)
HAC
37
heavy atoms
MW
496
Da
LogP
3.70
cLogP
Final rank
5.2602
rank score
Inter norm
-0.657
normalised
Contacts
19
H-bonds 7
Strain ΔE
51.5 kcal/mol
SASA buried
71%
Lipo contact
73% BSA apolar/total
SASA unbound
791 Ų
Apolar buried
410 Ų

Interaction summary

HBD 2 HBA 4 HY 6 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap11Native recall0.85
Jaccard0.52RMSD-
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
316 1.8123558888823286 -0.914971 -21.5319 11 16 0 0.00 - - no Open
297 1.9627077011111906 -0.856269 -30.9159 7 17 0 0.00 - - no Open
418 2.3141715410362105 -0.726701 -18.6058 6 19 0 0.00 - - no Open
355 2.726833739982142 -0.713638 -21.039 6 16 0 0.00 - - no Open
424 3.1850901586862492 -0.660276 -18.3491 3 15 0 0.00 - - no Open
343 3.3671400095098463 -0.659786 -18.405 6 13 0 0.00 - - no Open
403 3.4226305072552163 -0.802117 -22.9256 6 20 0 0.00 - - no Open
341 3.944633688462524 -0.82259 -30.6165 13 19 0 0.00 - - no Open
361 4.005889507463297 -0.627719 -10.5556 4 17 0 0.00 - - no Open
297 5.174209118778855 -0.756161 -20.4707 15 17 0 0.00 - - no Open
461 5.260205083426885 -0.657307 -17.5204 7 19 11 0.85 - - no Current
390 5.533655050515578 -0.807189 -28.3864 11 22 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 -17.520kcal/mol
Ligand efficiency (LE) -0.4735kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.848
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 496.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.70
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 51.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 129.90kcal/mol
Minimised FF energy 78.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 790.9Ų
Total solvent-accessible surface area of free ligand
BSA total 561.8Ų
Buried surface area upon binding
BSA apolar 410.1Ų
Hydrophobic contacts buried
BSA polar 151.7Ų
Polar contacts buried
Fraction buried 71.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3033.2Ų
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 1560.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)