FAIRMol

Z30217254

Pose ID 10796 Compound 2997 Pose 631

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand Z30217254
PDB6RB5↗

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 high Native mixed SASA done
Strain ΔE
19.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.33, Jaccard 0.20
Burial
65%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
1 protein-contact clashes 40% of hydrophobic surface appears solvent-exposed (8/20 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
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.786 kcal/mol/HA) ✓ Good fit quality (FQ -7.42) ✓ Good H-bonds (4 bonds) ✓ Good burial (65% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (19.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-22.010
kcal/mol
LE
-0.786
kcal/mol/HA
Fit Quality
-7.42
FQ (Leeson)
HAC
28
heavy atoms
MW
405
Da
LogP
2.37
cLogP
Final rank
3.1480
rank score
Inter norm
-0.822
normalised
Contacts
12
H-bonds 4
Strain ΔE
19.3 kcal/mol
SASA buried
65%
Lipo contact
74% BSA apolar/total
SASA unbound
710 Ų
Apolar buried
343 Ų

Interaction summary

HBD 1 HBA 3 HY 5 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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: permissive.
Name6RB5Contacts12
PoseOpen native poseHB0
IFP residues
ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap4Native recall0.33
Jaccard0.20RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT16Atoms7551
Residues493Chains1
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:276; 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
638 0.5182961470468382 -1.19806 -33.2821 7 15 0 0.00 - - no Open
631 3.1479834747954896 -0.821522 -22.0097 4 12 4 0.33 - - no Current
644 4.302601121236771 -1.0486 -26.09 10 16 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 -22.010kcal/mol
Ligand efficiency (LE) -0.7861kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.421
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 404.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.37
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -58.31kcal/mol
Minimised FF energy -77.62kcal/mol

SASA & burial

✓ computed
SASA (unbound) 709.6Ų
Total solvent-accessible surface area of free ligand
BSA total 460.2Ų
Buried surface area upon binding
BSA apolar 343.1Ų
Hydrophobic contacts buried
BSA polar 117.2Ų
Polar contacts buried
Fraction buried 64.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3197.4Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1459.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)