FAIRMol

Z2940609369

Pose ID 7329 Compound 1251 Pose 555

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 Z2940609369

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 high Native mixed SASA done
Strain ΔE
6.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.39, Jaccard 0.28, H-bond role recall 0.00
Burial
90%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (6.6 kcal/mol) ✓ Excellent LE (-1.050 kcal/mol/HA) ✓ Good fit quality (FQ -8.78) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-20.994
kcal/mol
LE
-1.050
kcal/mol/HA
Fit Quality
-8.78
FQ (Leeson)
HAC
20
heavy atoms
MW
271
Da
LogP
2.23
cLogP
Final rank
1.8982
rank score
Inter norm
-1.194
normalised
Contacts
14
H-bonds 8
Strain ΔE
6.6 kcal/mol
SASA buried
90%
Lipo contact
79% BSA apolar/total
SASA unbound
495 Ų
Apolar buried
351 Ų

Interaction summary

HBD 1 HBA 1 HY 7 PI 2 CLASH 1

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 overlap7Native recall0.39
Jaccard0.28RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
521 -0.07895923437601685 -1.64823 -27.6509 6 17 0 0.00 0.00 - no Open
521 0.6898490708952878 -1.39958 -22.7449 9 14 1 0.06 0.00 - no Open
528 0.7995282429380937 -1.68304 -30.0302 7 11 0 0.00 0.00 - no Open
537 0.9000688127635621 -1.5798 -28.6387 9 15 0 0.00 0.00 - no Open
555 1.898156266383085 -1.19422 -20.9939 8 14 7 0.39 0.00 - no Current
552 2.174966198704028 -1.36094 -22.3096 6 15 0 0.00 0.00 - no Open
537 3.7603426496280146 -1.12156 -19.3209 5 12 0 0.00 0.00 - no Open
530 3.9775243006343235 -1.42387 -26.5144 9 19 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 -20.994kcal/mol
Ligand efficiency (LE) -1.0497kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.784
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 271.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.23
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 6.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 69.67kcal/mol
Minimised FF energy 63.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 495.1Ų
Total solvent-accessible surface area of free ligand
BSA total 446.4Ų
Buried surface area upon binding
BSA apolar 351.4Ų
Hydrophobic contacts buried
BSA polar 95.0Ų
Polar contacts buried
Fraction buried 90.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1820.7Ų
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 951.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)