FAIRMol

Z235511374

Pose ID 10046 Compound 13 Pose 560

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand Z235511374
PDB9IFF↗

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 strong SASA done
Strain ΔE
19.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.45
Burial
74%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.168 kcal/mol/HA) ✓ Good fit quality (FQ -10.14) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Moderate strain (19.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-25.699
kcal/mol
LE
-1.168
kcal/mol/HA
Fit Quality
-10.14
FQ (Leeson)
HAC
22
heavy atoms
MW
331
Da
LogP
3.44
cLogP
Strain ΔE
19.6 kcal/mol
SASA buried
74%
Lipo contact
66% BSA apolar/total
SASA unbound
566 Ų
Apolar buried
279 Ų

Interaction summary

HB 7 HY 24 PI 1 CLASH 1

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank1.766Score-25.699
Inter norm-1.159Intra norm-0.009
Top1000noExcludedno
Contacts16H-bonds7
Artifact reasongeometry warning; 6 clashes; 1 protein clash
Residues
ALA209 ALA67 ALA90 GLN68 GLY214 GLY215 GLY66 LEU73 LYS211 LYS89 MET70 PRO212 PRO213 TYR210 TYR69 VAL88

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 overlap9Native recall0.69
Jaccard0.45RMSD-
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
498 0.277110928238548 -1.1663 -24.1398 5 15 0 0.00 - - no Open
543 0.2814085707376848 -1.28181 -23.8629 6 18 0 0.00 - - no Open
497 0.3261405134134158 -1.12693 -25.036 1 16 0 0.00 - - no Open
523 0.7425493178553388 -1.13066 -24.5514 11 14 0 0.00 - - no Open
523 1.118607833921333 -1.20811 -22.5833 5 14 0 0.00 - - no Open
510 1.3649241206005485 -1.15 -20.093 5 15 0 0.00 - - no Open
488 1.4922564307741122 -1.4707 -26.2212 7 19 0 0.00 - - no Open
560 1.7657177566461795 -1.1595 -25.6991 7 16 9 0.69 - - no Current
505 2.3175673752518597 -0.992997 -20.4526 5 11 0 0.00 - - no Open
482 2.392174964889073 -1.5365 -31.914 7 15 0 0.00 - - no Open
502 2.4832411156841925 -1.46125 -30.4633 8 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 -25.699kcal/mol
Ligand efficiency (LE) -1.1681kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.142
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 331.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.44
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 8.08kcal/mol
Minimised FF energy -11.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 566.0Ų
Total solvent-accessible surface area of free ligand
BSA total 420.7Ų
Buried surface area upon binding
BSA apolar 279.0Ų
Hydrophobic contacts buried
BSA polar 141.7Ų
Polar contacts buried
Fraction buried 74.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2848.9Ų
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 1541.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)