FAIRMol

OHD_ACDS_25

Pose ID 13555 Compound 4730 Pose 676

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand OHD_ACDS_25
PDB9IFH↗

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 medium Native strong SASA done
Strain ΔE
12.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.88, Jaccard 0.78, H-bond role recall 1.00
Burial
53%
Hydrophobic fit
95%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.800 kcal/mol/HA) ✓ Good fit quality (FQ -7.06) ✓ Good H-bonds (3 bonds) ✓ Good burial (53% SASA buried) ✓ Lipophilic contacts well-matched (95%) ✗ Moderate strain (12.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-18.396
kcal/mol
LE
-0.800
kcal/mol/HA
Fit Quality
-7.06
FQ (Leeson)
HAC
23
heavy atoms
MW
344
Da
LogP
5.05
cLogP
Final rank
2.8678
rank score
Inter norm
-0.818
normalised
Contacts
8
H-bonds 4
Strain ΔE
12.0 kcal/mol
SASA buried
53%
Lipo contact
95% BSA apolar/total
SASA unbound
551 Ų
Apolar buried
275 Ų

Interaction summary

HBD 2 HBA 1 HY 3 PI 1 CLASH 3

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.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap7Native recall0.88
Jaccard0.78RMSD-
HB strict1Strict recall0.50
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

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
668 2.0659225395616754 -1.04937 -23.0401 6 13 0 0.00 0.00 - no Open
676 2.867767247140579 -0.817557 -18.3964 4 8 7 0.88 1.00 - 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 -18.396kcal/mol
Ligand efficiency (LE) -0.7998kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.059
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 344.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.05
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 75.36kcal/mol
Minimised FF energy 63.35kcal/mol

SASA & burial

✓ computed
SASA (unbound) 551.3Ų
Total solvent-accessible surface area of free ligand
BSA total 291.0Ų
Buried surface area upon binding
BSA apolar 275.2Ų
Hydrophobic contacts buried
BSA polar 15.8Ų
Polar contacts buried
Fraction buried 52.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 94.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3010.6Ų
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 1590.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)