FAIRMol

Z56787421

Pose ID 7240 Compound 3675 Pose 466

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 Z56787421

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
29.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.57, H-bond role recall 0.00
Burial
77%
Hydrophobic fit
88%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.590 kcal/mol/HA) ✓ Good fit quality (FQ -5.80) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ High strain energy (29.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (22)
Score
-18.883
kcal/mol
LE
-0.590
kcal/mol/HA
Fit Quality
-5.80
FQ (Leeson)
HAC
32
heavy atoms
MW
434
Da
LogP
4.94
cLogP
Final rank
2.1101
rank score
Inter norm
-0.739
normalised
Contacts
15
H-bonds 3
Strain ΔE
29.4 kcal/mol
SASA buried
77%
Lipo contact
88% BSA apolar/total
SASA unbound
729 Ų
Apolar buried
494 Ų

Interaction summary

HBD 1 HY 8 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

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 overlap12Native recall0.67
Jaccard0.57RMSD-
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
466 2.1100636779406723 -0.73918 -18.8827 3 15 12 0.67 0.00 - no Current
501 4.572644478084396 -0.709488 -18.5407 3 13 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 -18.883kcal/mol
Ligand efficiency (LE) -0.5901kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.803
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 433.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.94
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 106.67kcal/mol
Minimised FF energy 77.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 729.2Ų
Total solvent-accessible surface area of free ligand
BSA total 562.1Ų
Buried surface area upon binding
BSA apolar 494.3Ų
Hydrophobic contacts buried
BSA polar 67.8Ų
Polar contacts buried
Fraction buried 77.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2076.5Ų
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 942.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)