FAIRMol

Z48961169

Pose ID 7401 Compound 3625 Pose 627

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 Z48961169

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
23.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.83, Jaccard 0.83, H-bond role recall 0.20
Burial
75%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.884 kcal/mol/HA) ✓ Good fit quality (FQ -8.24) ✓ Good H-bonds (3 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ High strain energy (23.3 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (7) ✗ Internal clashes (9)
Score
-23.857
kcal/mol
LE
-0.884
kcal/mol/HA
Fit Quality
-8.24
FQ (Leeson)
HAC
27
heavy atoms
MW
403
Da
LogP
3.23
cLogP
Final rank
1.1780
rank score
Inter norm
-1.025
normalised
Contacts
15
H-bonds 3
Strain ΔE
23.3 kcal/mol
SASA buried
75%
Lipo contact
76% BSA apolar/total
SASA unbound
692 Ų
Apolar buried
395 Ų

Interaction summary

HBD 1 HBA 2 HY 8 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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: permissive.
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 overlap15Native recall0.83
Jaccard0.83RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
627 1.1780029369074727 -1.02524 -23.8571 3 15 15 0.83 0.20 - no Current
612 3.969847376327793 -0.996293 -32.9377 12 17 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 -23.857kcal/mol
Ligand efficiency (LE) -0.8836kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.244
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 402.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.23
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 6.91kcal/mol
Minimised FF energy -16.41kcal/mol

SASA & burial

✓ computed
SASA (unbound) 692.1Ų
Total solvent-accessible surface area of free ligand
BSA total 516.6Ų
Buried surface area upon binding
BSA apolar 395.3Ų
Hydrophobic contacts buried
BSA polar 121.4Ų
Polar contacts buried
Fraction buried 74.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1964.4Ų
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 958.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)