FAIRMol

Z2939811157

Pose ID 6541 Compound 3474 Pose 445

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
T10
L. infantum R5P L. infantum
Ligand Z2939811157

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
24.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.45
Burial
98%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.868 kcal/mol/HA) ✓ Good fit quality (FQ -13.36) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (98% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ High strain energy (24.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-26.152
kcal/mol
LE
-1.868
kcal/mol/HA
Fit Quality
-13.36
FQ (Leeson)
HAC
14
heavy atoms
MW
214
Da
LogP
1.80
cLogP
Final rank
3.4329
rank score
Inter norm
-1.700
normalised
Contacts
18
H-bonds 11
Strain ΔE
24.6 kcal/mol
SASA buried
98%
Lipo contact
70% BSA apolar/total
SASA unbound
385 Ų
Apolar buried
262 Ų

Interaction summary

HBD 2 HBA 5 HY 3 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap17Native recall1.00
Jaccard0.94RMSD-
HB strict4Strict recall0.31
HB same residue+role5HB role recall0.45
HB same residue6HB residue recall0.55

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
445 3.432917625280322 -1.69992 -26.1522 11 18 17 1.00 0.45 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -26.152kcal/mol
Ligand efficiency (LE) -1.8680kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -13.357
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 213.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.80
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 93.22kcal/mol
Minimised FF energy 68.63kcal/mol

SASA & burial

✓ computed
SASA (unbound) 385.3Ų
Total solvent-accessible surface area of free ligand
BSA total 376.1Ų
Buried surface area upon binding
BSA apolar 262.1Ų
Hydrophobic contacts buried
BSA polar 114.0Ų
Polar contacts buried
Fraction buried 97.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2033.5Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 655.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)