FAIRMol

OHD_TC1_88

Pose ID 7514 Compound 1160 Pose 62

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
T12
T. brucei R5P T. brucei
Ligand OHD_TC1_88
PDB6FXS↗

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
13.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.60
Burial
76%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
1 protein-contact clashes 41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.244 kcal/mol/HA) ✓ Good fit quality (FQ -10.98) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Moderate strain (13.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-28.605
kcal/mol
LE
-1.244
kcal/mol/HA
Fit Quality
-10.98
FQ (Leeson)
HAC
23
heavy atoms
MW
331
Da
LogP
3.59
cLogP
Final rank
2.7170
rank score
Inter norm
-1.275
normalised
Contacts
15
H-bonds 11
Strain ΔE
13.8 kcal/mol
SASA buried
76%
Lipo contact
69% BSA apolar/total
SASA unbound
573 Ų
Apolar buried
301 Ų

Interaction summary

HBA 9 HY 3 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap15Native recall0.94
Jaccard0.94RMSD-
HB strict8Strict recall0.67
HB same residue+role6HB role recall0.60
HB same residue7HB residue recall0.70

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
96 -0.12304124545237619 -1.39622 -27.7103 6 13 0 0.00 0.00 - no Open
91 1.6762107964268975 -1.20315 -26.1454 5 9 0 0.00 0.00 - no Open
51 2.7001241589986824 -1.35434 -27.3266 8 19 0 0.00 0.00 - no Open
62 2.716998234569074 -1.27524 -28.6052 11 15 15 0.94 0.60 - no Current
67 3.0786886463102823 -1.46105 -30.4188 6 13 0 0.00 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 -28.605kcal/mol
Ligand efficiency (LE) -1.2437kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.977
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 331.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.59
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 33.49kcal/mol
Minimised FF energy 19.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 573.1Ų
Total solvent-accessible surface area of free ligand
BSA total 434.5Ų
Buried surface area upon binding
BSA apolar 301.4Ų
Hydrophobic contacts buried
BSA polar 133.1Ų
Polar contacts buried
Fraction buried 75.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2118.2Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 755.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)