FAIRMol

TC343

Pose ID 6990 Compound 2291 Pose 216

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
T11
L. infantum SIR2 L. infantum
Ligand TC343

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 high Native strong SASA done
Strain ΔE
17.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.61, Jaccard 0.44, H-bond role recall 0.60
Burial
80%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
1 protein-contact clashes 54% of hydrophobic surface appears solvent-exposed (15/28 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 (-0.624 kcal/mol/HA) ✓ Good fit quality (FQ -6.34) ✓ Good H-bonds (5 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (17.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-22.457
kcal/mol
LE
-0.624
kcal/mol/HA
Fit Quality
-6.34
FQ (Leeson)
HAC
36
heavy atoms
MW
487
Da
LogP
4.95
cLogP
Final rank
4.0314
rank score
Inter norm
-0.748
normalised
Contacts
18
H-bonds 5
Strain ΔE
17.7 kcal/mol
SASA buried
80%
Lipo contact
85% BSA apolar/total
SASA unbound
803 Ų
Apolar buried
544 Ų

Interaction summary

HBD 2 HBA 3 HY 6 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap11Native recall0.61
Jaccard0.44RMSD-
HB strict2Strict recall0.40
HB same residue+role3HB role recall0.60
HB same residue2HB residue recall0.50

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
196 1.7019758963377631 -0.730653 -21.3575 7 14 0 0.00 0.00 - no Open
360 2.9347810964604713 -0.848876 -24.4387 12 14 0 0.00 0.00 - no Open
274 3.7376633077853794 -0.6017 -16.0766 7 12 0 0.00 0.00 - no Open
249 3.875488679018085 -0.721187 -22.5888 7 13 0 0.00 0.00 - no Open
228 4.017761737308767 -0.809853 -23.8385 5 13 0 0.00 0.00 - no Open
216 4.031433399399227 -0.748275 -22.4575 5 18 11 0.61 0.60 - no Current
175 5.581316289847065 -0.820513 -24.5642 13 18 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 -22.457kcal/mol
Ligand efficiency (LE) -0.6238kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.340
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 486.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.95
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 138.03kcal/mol
Minimised FF energy 120.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 802.8Ų
Total solvent-accessible surface area of free ligand
BSA total 643.2Ų
Buried surface area upon binding
BSA apolar 544.4Ų
Hydrophobic contacts buried
BSA polar 98.8Ų
Polar contacts buried
Fraction buried 80.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2107.2Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 945.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)