FAIRMol

Z27504791

Pose ID 10055 Compound 455 Pose 569

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 Z27504791
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
35.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.50
Burial
66%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
1 protein-contact clashes 42% of hydrophobic surface appears solvent-exposed (8/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.852 kcal/mol/HA) ✓ Good fit quality (FQ -8.05) ✓ Good H-bonds (5 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Very high strain energy (35.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-23.868
kcal/mol
LE
-0.852
kcal/mol/HA
Fit Quality
-8.05
FQ (Leeson)
HAC
28
heavy atoms
MW
400
Da
LogP
1.38
cLogP
Final rank
2.7915
rank score
Inter norm
-0.870
normalised
Contacts
11
H-bonds 7
Strain ΔE
35.2 kcal/mol
SASA buried
66%
Lipo contact
73% BSA apolar/total
SASA unbound
653 Ų
Apolar buried
317 Ų

Interaction summary

HBD 4 HBA 1 HY 5 PI 1 CLASH 1

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

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.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap8Native recall0.62
Jaccard0.50RMSD-
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
554 2.6476724389697357 -0.920456 -26.2372 5 20 0 0.00 - - no Open
569 2.791537985089909 -0.869779 -23.8677 7 11 8 0.62 - - no Current
504 3.3602686908640718 -1.04839 -25.9211 9 16 0 0.00 - - no Open
514 3.463700765775954 -0.916212 -22.9905 7 18 0 0.00 - - no Open
549 3.687891063104616 -0.894262 -23.7986 9 17 0 0.00 - - no Open
551 4.325699686745317 -0.778701 -23.0924 5 12 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 -23.868kcal/mol
Ligand efficiency (LE) -0.8524kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.047
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.38
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 35.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -127.34kcal/mol
Minimised FF energy -162.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 652.8Ų
Total solvent-accessible surface area of free ligand
BSA total 433.6Ų
Buried surface area upon binding
BSA apolar 317.2Ų
Hydrophobic contacts buried
BSA polar 116.4Ų
Polar contacts buried
Fraction buried 66.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2944.2Ų
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 1551.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)