FAIRMol

Z19673935

Pose ID 6746 Compound 2207 Pose 650

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 Z19673935

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
24.6 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.55
Burial
74%
Hydrophobic fit
65%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.571 kcal/mol/HA) ✓ Good fit quality (FQ -5.19) ✓ Strong H-bond network (15 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ High strain energy (24.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-14.264
kcal/mol
LE
-0.571
kcal/mol/HA
Fit Quality
-5.19
FQ (Leeson)
HAC
25
heavy atoms
MW
352
Da
LogP
2.97
cLogP
Strain ΔE
24.6 kcal/mol
SASA buried
74%
Lipo contact
65% BSA apolar/total
SASA unbound
578 Ų
Apolar buried
280 Ų

Interaction summary

HB 15 HY 5 PI 2 CLASH 5

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank3.499Score-14.264
Inter norm-1.092Intra norm0.522
Top1000noExcludedno
Contacts16H-bonds15
Artifact reasongeometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.6
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 SER46 THR74 TYR49

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 overlap15Native recall0.88
Jaccard0.83RMSD-
HB strict7Strict recall0.54
HB same residue+role6HB role recall0.55
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
652 1.575927314286242 -0.860816 -15.6787 5 14 0 0.00 0.00 - no Open
632 1.715803663841927 -1.33888 -26.2892 6 12 0 0.00 0.00 - no Open
640 2.799220628628474 -1.13932 -18.139 3 14 0 0.00 0.00 - no Open
650 3.4985191491687004 -1.09243 -14.2636 15 16 15 0.88 0.55 - no Current
661 4.236317945117531 -1.30012 -18.1505 11 20 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 -14.264kcal/mol
Ligand efficiency (LE) -0.5705kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.187
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 352.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.97
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 26.88kcal/mol
Minimised FF energy 2.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 578.4Ų
Total solvent-accessible surface area of free ligand
BSA total 429.1Ų
Buried surface area upon binding
BSA apolar 280.2Ų
Hydrophobic contacts buried
BSA polar 148.9Ų
Polar contacts buried
Fraction buried 74.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2142.5Ų
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 680.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)