FAIRMol

OHD_DCM_57

Pose ID 13259 Compound 5226 Pose 380

DB SELECTIONDocking 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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand OHD_DCM_57
PDB9IFH↗

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
47.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.58, H-bond role recall 0.00
Burial
53%
Hydrophobic fit
88%
Reason: strain 47.1 kcal/mol
strain ΔE 47.1 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.513 kcal/mol/HA) ✓ Good fit quality (FQ -5.39) ✓ Good burial (53% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Extreme strain energy (47.1 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (19)
Score
-21.042
kcal/mol
LE
-0.513
kcal/mol/HA
Fit Quality
-5.39
FQ (Leeson)
HAC
41
heavy atoms
MW
562
Da
LogP
3.21
cLogP
Final rank
2.6291
rank score
Inter norm
-0.483
normalised
Contacts
11
H-bonds 4
Strain ΔE
47.1 kcal/mol
SASA buried
53%
Lipo contact
88% BSA apolar/total
SASA unbound
850 Ų
Apolar buried
398 Ų

Interaction summary

HBA 2 HY 2 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap7Native recall0.88
Jaccard0.58RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
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:221

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:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
380 2.629075511216905 -0.483058 -21.0423 4 11 7 0.88 0.00 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -21.042kcal/mol
Ligand efficiency (LE) -0.5132kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.393
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 41HA

Physicochemical properties
Molecular weight 561.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.21
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 47.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 260.42kcal/mol
Minimised FF energy 213.28kcal/mol

SASA & burial

✓ computed
SASA (unbound) 850.3Ų
Total solvent-accessible surface area of free ligand
BSA total 451.7Ų
Buried surface area upon binding
BSA apolar 397.6Ų
Hydrophobic contacts buried
BSA polar 54.2Ų
Polar contacts buried
Fraction buried 53.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3337.8Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1490.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)