FAIRMol

Z28180197

Pose ID 6662 Compound 3596 Pose 566

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 Z28180197

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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
19.6 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.55
Burial
71%
Hydrophobic fit
62%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes 59% of hydrophobic surface appears solvent-exposed (10/17 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 ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.383 kcal/mol/HA) ✓ Good fit quality (FQ -12.40) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (62%) ✗ Moderate strain (19.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-33.202
kcal/mol
LE
-1.383
kcal/mol/HA
Fit Quality
-12.40
FQ (Leeson)
HAC
24
heavy atoms
MW
360
Da
LogP
3.95
cLogP
Final rank
6.0098
rank score
Inter norm
-0.995
normalised
Contacts
16
H-bonds 8
Strain ΔE
19.6 kcal/mol
SASA buried
71%
Lipo contact
62% BSA apolar/total
SASA unbound
608 Ų
Apolar buried
270 Ų

Interaction summary

HBD 1 HBA 6 HY 2 PI 2 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 overlap16Native recall0.94
Jaccard0.94RMSD-
HB strict6Strict recall0.46
HB same residue+role6HB role recall0.55
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
586 1.9624421196328345 -0.984819 -23.0885 5 13 0 0.00 0.00 - no Open
564 3.2480346444679693 -1.16332 -39.9981 10 17 5 0.29 0.18 - no Open
566 6.009814893940227 -0.994674 -33.2017 8 16 16 0.94 0.55 - 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 -33.202kcal/mol
Ligand efficiency (LE) -1.3834kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.398
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 360.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.95
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 40.29kcal/mol
Minimised FF energy 20.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 607.9Ų
Total solvent-accessible surface area of free ligand
BSA total 431.3Ų
Buried surface area upon binding
BSA apolar 269.6Ų
Hydrophobic contacts buried
BSA polar 161.8Ų
Polar contacts buried
Fraction buried 71.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 62.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2188.1Ų
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 667.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)