FAIRMol

Z44825913

Pose ID 7184 Compound 3585 Pose 410

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 Z44825913

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
33.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.72, Jaccard 0.54, H-bond role recall 0.40
Burial
79%
Hydrophobic fit
82%
Reason: no major geometry red flags detected
2 protein-contact clashes 44% of hydrophobic surface appears solvent-exposed (11/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.547 kcal/mol/HA) ✓ Good fit quality (FQ -5.33) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Very high strain energy (33.3 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (17)
Score
-16.966
kcal/mol
LE
-0.547
kcal/mol/HA
Fit Quality
-5.33
FQ (Leeson)
HAC
31
heavy atoms
MW
418
Da
LogP
4.74
cLogP
Final rank
1.7302
rank score
Inter norm
-0.776
normalised
Contacts
19
H-bonds 2
Strain ΔE
33.3 kcal/mol
SASA buried
79%
Lipo contact
82% BSA apolar/total
SASA unbound
744 Ų
Apolar buried
477 Ų

Interaction summary

HBD 1 HBA 1 HY 7 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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 overlap13Native recall0.72
Jaccard0.54RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
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
410 1.7301889751935473 -0.775791 -16.9657 2 19 13 0.72 0.40 - no Current
471 2.141084736041115 -0.759534 -24.1872 6 23 0 0.00 0.00 - no Open
401 5.346156234149343 -0.824603 -28.0973 9 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 -16.966kcal/mol
Ligand efficiency (LE) -0.5473kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.332
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 418.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.74
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 122.75kcal/mol
Minimised FF energy 89.42kcal/mol

SASA & burial

✓ computed
SASA (unbound) 744.2Ų
Total solvent-accessible surface area of free ligand
BSA total 584.8Ų
Buried surface area upon binding
BSA apolar 477.1Ų
Hydrophobic contacts buried
BSA polar 107.6Ų
Polar contacts buried
Fraction buried 78.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2038.6Ų
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 962.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)