FAIRMol

Z19456538

Pose ID 6660 Compound 2477 Pose 564

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 Z19456538

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
17.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.55
Burial
71%
Hydrophobic fit
75%
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 (-0.832 kcal/mol/HA) ✓ Good fit quality (FQ -7.85) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Moderate strain (17.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.289
kcal/mol
LE
-0.832
kcal/mol/HA
Fit Quality
-7.85
FQ (Leeson)
HAC
28
heavy atoms
MW
388
Da
LogP
5.42
cLogP
Strain ΔE
17.8 kcal/mol
SASA buried
71%
Lipo contact
75% BSA apolar/total
SASA unbound
645 Ų
Apolar buried
343 Ų

Interaction summary

HB 11 HY 8 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 rank2.811Score-23.289
Inter norm-0.971Intra norm0.139
Top1000noExcludedno
Contacts15H-bonds11
Artifact reasongeometry warning; 9 clashes; 1 protein clash
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 HIS105 HIS14 HIS141 LEU101 THR74 TYR49 VAL97

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 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
558 0.19112387541786507 -1.13615 -30.7365 0 19 0 0.00 0.00 - no Open
551 0.9780148259648584 -0.838338 -16.7422 2 18 0 0.00 0.00 - no Open
586 2.6247562755819516 -0.874784 -23.7099 11 15 1 0.06 0.00 - no Open
564 2.8112984181794607 -0.970689 -23.2893 11 15 14 0.82 0.55 - no Current
559 2.934024251744299 -1.17737 -29.7017 5 20 0 0.00 0.00 - no Open
575 3.325871733981387 -0.945496 -22.5227 4 16 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 -23.289kcal/mol
Ligand efficiency (LE) -0.8318kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.852
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 388.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.42
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.83kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 55.57kcal/mol
Minimised FF energy 37.74kcal/mol

SASA & burial

✓ computed
SASA (unbound) 644.5Ų
Total solvent-accessible surface area of free ligand
BSA total 454.8Ų
Buried surface area upon binding
BSA apolar 342.9Ų
Hydrophobic contacts buried
BSA polar 112.0Ų
Polar contacts buried
Fraction buried 70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2230.2Ų
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 692.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)