FAIRMol

Z49633576

Pose ID 6705 Compound 2901 Pose 609

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 Z49633576

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
70.3 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.73
Burial
66%
Hydrophobic fit
74%
Reason: strain 70.3 kcal/mol
strain ΔE 70.3 kcal/mol 4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.835 kcal/mol/HA) ✓ Good fit quality (FQ -8.05) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (70.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-25.044
kcal/mol
LE
-0.835
kcal/mol/HA
Fit Quality
-8.05
FQ (Leeson)
HAC
30
heavy atoms
MW
440
Da
LogP
-0.85
cLogP
Final rank
4.2969
rank score
Inter norm
-1.037
normalised
Contacts
15
H-bonds 11
Strain ΔE
70.3 kcal/mol
SASA buried
66%
Lipo contact
74% BSA apolar/total
SASA unbound
676 Ų
Apolar buried
334 Ų

Interaction summary

HBD 1 HBA 6 HY 2 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap14Native recall0.82
Jaccard0.78RMSD-
HB strict7Strict recall0.54
HB same residue+role8HB role recall0.73
HB same residue9HB residue recall0.82

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
596 2.3252128428059002 -1.13727 -26.7529 10 19 0 0.00 0.00 - no Open
630 3.1472053235268254 -1.23245 -33.5359 14 23 0 0.00 0.00 - no Open
611 3.7738766762258784 -0.734441 -18.0833 7 7 0 0.00 0.00 - no Open
621 4.08861341711193 -0.995124 -23.7831 11 17 0 0.00 0.00 - no Open
609 4.296899294431502 -1.03684 -25.0444 11 15 14 0.82 0.73 - no Current
625 4.996400449539082 -0.832977 -22.274 10 10 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 -25.044kcal/mol
Ligand efficiency (LE) -0.8348kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.053
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 440.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.85
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 70.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 97.88kcal/mol
Minimised FF energy 27.55kcal/mol

SASA & burial

✓ computed
SASA (unbound) 675.6Ų
Total solvent-accessible surface area of free ligand
BSA total 448.5Ų
Buried surface area upon binding
BSA apolar 334.2Ų
Hydrophobic contacts buried
BSA polar 114.3Ų
Polar contacts buried
Fraction buried 66.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2210.6Ų
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 654.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)