FAIRMol

OSA_Lib_22

Pose ID 9649 Compound 4279 Pose 163

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand OSA_Lib_22
PDB9IFF↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
13.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.62, Jaccard 0.40
Burial
75%
Hydrophobic fit
100%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 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
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.869 kcal/mol/HA) ✓ Good fit quality (FQ -8.20) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ Moderate strain (13.4 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (10)
Score
-24.328
kcal/mol
LE
-0.869
kcal/mol/HA
Fit Quality
-8.20
FQ (Leeson)
HAC
28
heavy atoms
MW
460
Da
LogP
4.18
cLogP
Final rank
1.2680
rank score
Inter norm
-0.877
normalised
Contacts
15
H-bonds 2
Strain ΔE
13.4 kcal/mol
SASA buried
75%
Lipo contact
100% BSA apolar/total
SASA unbound
664 Ų
Apolar buried
497 Ų

Interaction summary

HBD 2 HY 11 PI 0 CLASH 3

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

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap8Native recall0.62
Jaccard0.40RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
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:204

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
163 1.2680448857190425 -0.877015 -24.3276 2 15 8 0.62 - - no Current
153 3.1143929504664536 -0.910171 -24.8828 2 15 0 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 -24.328kcal/mol
Ligand efficiency (LE) -0.8688kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.202
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 460.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.18
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.37kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 174.43kcal/mol
Minimised FF energy 161.06kcal/mol

SASA & burial

✓ computed
SASA (unbound) 663.9Ų
Total solvent-accessible surface area of free ligand
BSA total 497.3Ų
Buried surface area upon binding
BSA apolar 497.3Ų
Hydrophobic contacts buried
BSA polar 0.0Ų
Polar contacts buried
Fraction buried 74.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 100.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3116.9Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1552.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)