FAIRMol

Z57183373

Pose ID 7221 Compound 509 Pose 447

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 Z57183373

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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
8.3 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.61, Jaccard 0.61, H-bond role recall 0.80
Burial
75%
Hydrophobic fit
73%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.142 kcal/mol/HA) ✓ Good fit quality (FQ -9.74) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (8.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-23.977
kcal/mol
LE
-1.142
kcal/mol/HA
Fit Quality
-9.74
FQ (Leeson)
HAC
21
heavy atoms
MW
286
Da
LogP
2.28
cLogP
Final rank
3.4604
rank score
Inter norm
-1.152
normalised
Contacts
11
H-bonds 9
Strain ΔE
8.3 kcal/mol
SASA buried
75%
Lipo contact
73% BSA apolar/total
SASA unbound
485 Ų
Apolar buried
263 Ų

Interaction summary

HBD 3 HBA 3 HY 5 PI 4 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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
Jaccard0.61RMSD-
HB strict3Strict recall0.60
HB same residue+role4HB role recall0.80
HB same residue4HB residue recall1.00

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
432 1.222860932044016 -1.53558 -29.3424 10 17 0 0.00 0.00 - no Open
507 2.8658798137281876 -1.3035 -24.8475 6 17 0 0.00 0.00 - no Open
464 2.896089366624946 -1.21353 -24.2204 8 14 0 0.00 0.00 - no Open
473 2.991356188843517 -1.35257 -28.5222 12 14 0 0.00 0.00 - no Open
447 3.4604292682728732 -1.15154 -23.9773 9 11 11 0.61 0.80 - no Current
446 3.547725783304717 -1.35351 -28.2583 6 16 0 0.00 0.00 - no Open
533 3.728277754062 -1.13114 -23.4955 8 12 0 0.00 0.00 - no Open
418 3.7308293894761544 -1.61054 -34.097 11 12 1 0.06 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 -23.977kcal/mol
Ligand efficiency (LE) -1.1418kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.739
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 286.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.28
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 86.36kcal/mol
Minimised FF energy 78.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 485.0Ų
Total solvent-accessible surface area of free ligand
BSA total 361.7Ų
Buried surface area upon binding
BSA apolar 263.1Ų
Hydrophobic contacts buried
BSA polar 98.6Ų
Polar contacts buried
Fraction buried 74.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1728.6Ų
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 975.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)