FAIRMol

Z44847963

Pose ID 7215 Compound 386 Pose 441

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 Z44847963

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
16.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.78, Jaccard 0.74, H-bond role recall 0.60
Burial
75%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.980 kcal/mol/HA) ✓ Good fit quality (FQ -9.55) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (16.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-30.379
kcal/mol
LE
-0.980
kcal/mol/HA
Fit Quality
-9.55
FQ (Leeson)
HAC
31
heavy atoms
MW
430
Da
LogP
4.70
cLogP
Strain ΔE
16.7 kcal/mol
SASA buried
75%
Lipo contact
81% BSA apolar/total
SASA unbound
710 Ų
Apolar buried
427 Ų

Interaction summary

HB 6 HY 24 PI 7 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 rank2.924Score-30.379
Inter norm-0.998Intra norm0.018
Top1000noExcludedno
Contacts15H-bonds6
Artifact reasongeometry warning; 15 clashes; 1 protein clash
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 PHE189 PHE190 PHE51 PHE74 PRO223 THR71 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 overlap14Native recall0.78
Jaccard0.74RMSD-
HB strict3Strict recall0.60
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
430 1.123128311050852 -1.09943 -35.0127 9 16 0 0.00 0.00 - no Open
426 1.276767181328564 -1.03765 -27.4665 7 11 0 0.00 0.00 - no Open
461 1.476372703816213 -0.919152 -22.5547 4 18 0 0.00 0.00 - no Open
505 2.272725915955015 -0.896059 -31.1212 6 18 0 0.00 0.00 - no Open
412 2.595705842520432 -0.930582 -22.1691 7 11 1 0.06 0.00 - no Open
480 2.7191745516353594 -0.998852 -30.5149 7 16 0 0.00 0.00 - no Open
432 2.7494314954702257 -0.737507 -24.9974 1 17 0 0.00 0.00 - no Open
479 2.7843928705051484 -0.713014 -21.158 3 13 0 0.00 0.00 - no Open
500 2.791217765151704 -0.947142 -35.2818 6 18 0 0.00 0.00 - no Open
519 2.8617363901087467 -0.750125 -25.1003 6 14 0 0.00 0.00 - no Open
468 2.90635541192479 -0.798773 -25.6886 8 15 0 0.00 0.00 - no Open
441 2.9238440516247857 -0.997616 -30.3793 6 15 14 0.78 0.60 - no Current
468 3.20302513162988 -0.824135 -23.5686 7 9 0 0.00 0.00 - no Open
457 3.6279625865993608 -1.05901 -33.3892 7 17 0 0.00 0.00 - no Open
498 4.00190802340201 -0.862379 -25.6577 7 17 0 0.00 0.00 - no Open
458 5.080933656035169 -0.767574 -22.0757 6 18 0 0.00 0.00 - no Open
458 5.444083752190545 -1.06966 -30.8753 11 29 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 -30.379kcal/mol
Ligand efficiency (LE) -0.9800kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.547
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 429.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.70
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 131.98kcal/mol
Minimised FF energy 115.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 709.5Ų
Total solvent-accessible surface area of free ligand
BSA total 529.1Ų
Buried surface area upon binding
BSA apolar 427.0Ų
Hydrophobic contacts buried
BSA polar 102.2Ų
Polar contacts buried
Fraction buried 74.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1956.8Ų
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 982.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)