FAIRMol

Z57904357

Pose ID 6646 Compound 3398 Pose 550

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 Z57904357

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
41.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.27
Burial
74%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.049 kcal/mol/HA) ✓ Good fit quality (FQ -8.78) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (41.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-20.982
kcal/mol
LE
-1.049
kcal/mol/HA
Fit Quality
-8.78
FQ (Leeson)
HAC
20
heavy atoms
MW
354
Da
LogP
3.57
cLogP
Final rank
2.1625
rank score
Inter norm
-1.203
normalised
Contacts
14
H-bonds 9
Strain ΔE
41.0 kcal/mol
SASA buried
74%
Lipo contact
74% BSA apolar/total
SASA unbound
543 Ų
Apolar buried
296 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 1 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap13Native recall0.76
Jaccard0.72RMSD-
HB strict4Strict recall0.31
HB same residue+role3HB role recall0.27
HB same residue3HB residue recall0.27

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
550 2.1625443874513004 -1.20311 -20.9818 9 14 13 0.76 0.27 - 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 -20.982kcal/mol
Ligand efficiency (LE) -1.0491kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.779
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 354.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.57
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 40.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 99.65kcal/mol
Minimised FF energy 58.68kcal/mol

SASA & burial

✓ computed
SASA (unbound) 543.0Ų
Total solvent-accessible surface area of free ligand
BSA total 399.2Ų
Buried surface area upon binding
BSA apolar 296.3Ų
Hydrophobic contacts buried
BSA polar 102.9Ų
Polar contacts buried
Fraction buried 73.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2185.2Ų
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 659.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)