FAIRMol

Z19456127

Pose ID 6735 Compound 3394 Pose 639

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 Z19456127

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 and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
16.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.55
Burial
80%
Hydrophobic fit
64%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.109 kcal/mol/HA) ✓ Good fit quality (FQ -9.09) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (64%) ✗ Moderate strain (16.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-21.064
kcal/mol
LE
-1.109
kcal/mol/HA
Fit Quality
-9.09
FQ (Leeson)
HAC
19
heavy atoms
MW
278
Da
LogP
2.15
cLogP
Strain ΔE
16.5 kcal/mol
SASA buried
80%
Lipo contact
64% BSA apolar/total
SASA unbound
483 Ų
Apolar buried
248 Ų

Interaction summary

HB 13 HY 5 PI 3 CLASH 3

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 rank2.071Score-21.064
Inter norm-1.322Intra norm0.214
Top1000noExcludedno
Contacts14H-bonds13
Artifact reasongeometry warning; 5 clashes; 1 protein clash
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 HIS105 HIS14 HIS141 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 overlap13Native recall0.76
Jaccard0.72RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

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
639 2.071048586020233 -1.32221 -21.0642 13 14 13 0.76 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 -21.064kcal/mol
Ligand efficiency (LE) -1.1086kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.087
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 278.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.15
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 31.94kcal/mol
Minimised FF energy 15.43kcal/mol

SASA & burial

✓ computed
SASA (unbound) 483.3Ų
Total solvent-accessible surface area of free ligand
BSA total 385.6Ų
Buried surface area upon binding
BSA apolar 247.9Ų
Hydrophobic contacts buried
BSA polar 137.7Ų
Polar contacts buried
Fraction buried 79.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2082.1Ų
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 648.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)