FAIRMol

OHD_MAC_51

Pose ID 13253 Compound 2311 Pose 374

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_MAC_51
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
42.7 kcal/mol
Protein clashes
0
Internal clashes
14
Native overlap
contact recall 0.88, Jaccard 0.58, H-bond role recall 0.00
Burial
52%
Hydrophobic fit
78%
Reason: 14 internal clashes, strain 42.7 kcal/mol
strain ΔE 42.7 kcal/mol 14 intramolecular clashes 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.417 kcal/mol/HA) ✓ Good fit quality (FQ -4.17) ✓ Good H-bonds (5 bonds) ✓ Good burial (52% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Extreme strain energy (42.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-14.168
kcal/mol
LE
-0.417
kcal/mol/HA
Fit Quality
-4.17
FQ (Leeson)
HAC
34
heavy atoms
MW
465
Da
LogP
-0.59
cLogP
Final rank
3.8110
rank score
Inter norm
-0.558
normalised
Contacts
11
H-bonds 6
Strain ΔE
42.7 kcal/mol
SASA buried
52%
Lipo contact
78% BSA apolar/total
SASA unbound
767 Ų
Apolar buried
310 Ų

Interaction summary

HBD 4 HBA 1 HY 3 PI 2 CLASH 0

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
No clash · clashes detected for this pose.

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
413 3.092385510270697 -0.726403 -15.8775 11 17 0 0.00 0.00 - no Open
374 3.8110211276449113 -0.558384 -14.1675 6 11 7 0.88 0.00 - no Current
314 4.730412768768846 -0.986296 -24.6515 14 22 0 0.00 0.00 - no Open
342 5.6600674556403945 -0.91117 -20.2713 12 16 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 -14.168kcal/mol
Ligand efficiency (LE) -0.4167kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.169
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 465.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.59
Lipinski: ≤ 5
Rotatable bonds 12

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 184.10kcal/mol
Minimised FF energy 141.45kcal/mol

SASA & burial

✓ computed
SASA (unbound) 766.7Ų
Total solvent-accessible surface area of free ligand
BSA total 398.6Ų
Buried surface area upon binding
BSA apolar 309.7Ų
Hydrophobic contacts buried
BSA polar 88.9Ų
Polar contacts buried
Fraction buried 52.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3128.0Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1522.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)