FAIRMol

OHD_ACDS_26

Pose ID 11512 Compound 3021 Pose 669

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OHD_ACDS_26
PDB5S9T↗

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
10.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.67, Jaccard 0.47, H-bond role recall 1.00
Burial
85%
Hydrophobic fit
97%
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 (-0.972 kcal/mol/HA) ✓ Good fit quality (FQ -8.58) ✓ Good H-bonds (5 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (97%) ✗ Moderate strain (10.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.359
kcal/mol
LE
-0.972
kcal/mol/HA
Fit Quality
-8.58
FQ (Leeson)
HAC
23
heavy atoms
MW
433
Da
LogP
5.26
cLogP
Final rank
2.8964
rank score
Inter norm
-1.003
normalised
Contacts
13
H-bonds 5
Strain ΔE
10.2 kcal/mol
SASA buried
85%
Lipo contact
97% BSA apolar/total
SASA unbound
565 Ų
Apolar buried
464 Ų

Interaction summary

HBD 3 HBA 2 HY 8 PI 2 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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap8Native recall0.67
Jaccard0.47RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
663 0.7498345748495926 -1.44342 -33.0436 5 13 0 0.00 0.00 - no Open
669 2.896397063002237 -1.00327 -22.359 5 13 8 0.67 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 -22.359kcal/mol
Ligand efficiency (LE) -0.9721kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.580
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 433.1Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.26
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 71.95kcal/mol
Minimised FF energy 61.72kcal/mol

SASA & burial

✓ computed
SASA (unbound) 564.9Ų
Total solvent-accessible surface area of free ligand
BSA total 479.7Ų
Buried surface area upon binding
BSA apolar 463.6Ų
Hydrophobic contacts buried
BSA polar 16.1Ų
Polar contacts buried
Fraction buried 84.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 96.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6537.0Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2073.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)