FAIRMol

TC271

Pose ID 6249 Compound 1818 Pose 153

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
T10
L. infantum R5P L. infantum
Ligand TC271

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
7.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.88, H-bond role recall 0.36
Burial
71%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
1 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (8/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.8 kcal/mol) ✓ Excellent LE (-1.110 kcal/mol/HA) ✓ Good fit quality (FQ -9.64) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.421
kcal/mol
LE
-1.110
kcal/mol/HA
Fit Quality
-9.64
FQ (Leeson)
HAC
22
heavy atoms
MW
297
Da
LogP
2.30
cLogP
Final rank
3.0380
rank score
Inter norm
-1.133
normalised
Contacts
15
H-bonds 10
Strain ΔE
7.8 kcal/mol
SASA buried
71%
Lipo contact
73% BSA apolar/total
SASA unbound
553 Ų
Apolar buried
288 Ų

Interaction summary

HBD 1 HBA 7 HY 1 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap15Native recall0.88
Jaccard0.88RMSD-
HB strict5Strict recall0.38
HB same residue+role4HB role recall0.36
HB same residue5HB residue recall0.45

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
220 0.3651391185133525 -1.45139 -23.7405 8 14 0 0.00 0.00 - no Open
192 0.4571207130802301 -1.18119 -19.2496 10 16 0 0.00 0.00 - no Open
237 1.5063260990891212 -1.13516 -23.1709 4 15 0 0.00 0.00 - no Open
247 1.5181578036895516 -1.089 -19.0581 9 17 0 0.00 0.00 - no Open
243 1.7178078774494703 -1.28667 -20.7882 8 13 0 0.00 0.00 - no Open
232 1.8651070569406785 -1.47707 -29.7815 7 16 0 0.00 0.00 - no Open
198 2.1445626433417684 -1.42852 -28.7517 8 19 0 0.00 0.00 - no Open
213 2.3624501248232654 -1.20095 -22.4306 10 15 0 0.00 0.00 - no Open
155 2.5177967963534 -1.60533 -28.0634 11 18 0 0.00 0.00 - no Open
242 2.61548570124989 -0.940053 -20.2644 4 9 0 0.00 0.00 - no Open
165 2.843997714984992 -1.28647 -22.6883 12 13 5 0.29 0.27 - no Open
153 3.038012358487256 -1.13257 -24.4214 10 15 15 0.88 0.36 - no Current
223 4.2149665993990615 -1.33738 -26.7053 8 11 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 -24.421kcal/mol
Ligand efficiency (LE) -1.1101kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.637
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 297.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.30
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 7.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 43.62kcal/mol
Minimised FF energy 35.80kcal/mol

SASA & burial

✓ computed
SASA (unbound) 553.3Ų
Total solvent-accessible surface area of free ligand
BSA total 393.7Ų
Buried surface area upon binding
BSA apolar 287.8Ų
Hydrophobic contacts buried
BSA polar 105.9Ų
Polar contacts buried
Fraction buried 71.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2151.5Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 681.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)