FAIRMol

Z27749611

Pose ID 7275 Compound 3733 Pose 501

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
T11
L. infantum SIR2 L. infantum
Ligand Z27749611

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
8.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.40
Burial
79%
Hydrophobic fit
94%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.030 kcal/mol/HA) ✓ Good fit quality (FQ -9.09) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ Moderate strain (8.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-23.680
kcal/mol
LE
-1.030
kcal/mol/HA
Fit Quality
-9.09
FQ (Leeson)
HAC
23
heavy atoms
MW
301
Da
LogP
4.21
cLogP
Strain ΔE
8.6 kcal/mol
SASA buried
79%
Lipo contact
94% BSA apolar/total
SASA unbound
586 Ų
Apolar buried
432 Ų

Interaction summary

HB 2 HY 24 PI 6 CLASH 1
Final rank2.785Score-23.680
Inter norm-1.059Intra norm0.030
Top1000noExcludedno
Contacts14H-bonds2
Artifact reasongeometry warning; 12 clashes; 2 protein clashes
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE74 PRO223 VAL187 VAL188 VAL221

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

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 overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
501 2.7846177482516157 -1.05943 -23.68 2 14 14 0.78 0.40 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -23.680kcal/mol
Ligand efficiency (LE) -1.0296kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.087
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 301.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.21
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 31.88kcal/mol
Minimised FF energy 23.28kcal/mol

SASA & burial

✓ computed
SASA (unbound) 586.4Ų
Total solvent-accessible surface area of free ligand
BSA total 461.8Ų
Buried surface area upon binding
BSA apolar 431.8Ų
Hydrophobic contacts buried
BSA polar 30.1Ų
Polar contacts buried
Fraction buried 78.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1956.6Ų
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 976.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)