FAIRMol

Z57176222

Pose ID 7324 Compound 529 Pose 550

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 Z57176222

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 medium Native strong SASA done
Strain ΔE
9.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.60
Burial
73%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.175 kcal/mol/HA) ✓ Good fit quality (FQ -10.20) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Moderate strain (9.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-25.840
kcal/mol
LE
-1.175
kcal/mol/HA
Fit Quality
-10.20
FQ (Leeson)
HAC
22
heavy atoms
MW
302
Da
LogP
1.99
cLogP
Strain ΔE
9.8 kcal/mol
SASA buried
73%
Lipo contact
68% BSA apolar/total
SASA unbound
496 Ų
Apolar buried
247 Ų

Interaction summary

HB 6 HY 20 PI 4 CLASH 4

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 rank3.751Score-25.840
Inter norm-1.218Intra norm0.044
Top1000noExcludedno
Contacts12H-bonds6
Artifact reasongeometry warning; 8 clashes; 3 protein clashes
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PHE74 VAL187 VAL188 VAL221

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 overlap12Native recall0.67
Jaccard0.67RMSD-
HB strict2Strict recall0.40
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

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
559 0.7198418180090042 -0.933488 -20.4818 6 9 0 0.00 0.00 - no Open
525 2.4172194168614993 -1.48041 -32.0363 9 18 0 0.00 0.00 - no Open
512 2.545937422647049 -1.61802 -34.0323 11 17 0 0.00 0.00 - no Open
567 2.9952729829901434 -1.24945 -25.8165 9 18 0 0.00 0.00 - no Open
524 3.422947619134114 -1.36673 -26.6001 13 17 0 0.00 0.00 - no Open
550 3.750956682432338 -1.21808 -25.8403 6 12 12 0.67 0.60 - no Current
582 4.472569139535506 -1.15982 -25.4195 9 12 0 0.00 0.00 - no Open
529 4.491059808940537 -1.52163 -29.8977 11 17 0 0.00 0.00 - no Open
541 5.152210004952779 -1.44518 -30.0794 11 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 -25.840kcal/mol
Ligand efficiency (LE) -1.1746kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.197
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 302.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.99
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 9.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 102.03kcal/mol
Minimised FF energy 92.23kcal/mol

SASA & burial

✓ computed
SASA (unbound) 495.8Ų
Total solvent-accessible surface area of free ligand
BSA total 360.3Ų
Buried surface area upon binding
BSA apolar 246.5Ų
Hydrophobic contacts buried
BSA polar 113.8Ų
Polar contacts buried
Fraction buried 72.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1718.2Ų
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 970.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)