FAIRMol

Z19651549

Pose ID 6637 Compound 1570 Pose 541

DB SELECTIONDocking 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 Z19651549

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
18.3 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.94, Jaccard 0.84, H-bond role recall 0.55
Burial
83%
Hydrophobic fit
63%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.171 kcal/mol/HA) ✓ Good fit quality (FQ -9.99) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (63%) ✗ Moderate strain (18.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.601
kcal/mol
LE
-1.171
kcal/mol/HA
Fit Quality
-9.99
FQ (Leeson)
HAC
21
heavy atoms
MW
301
Da
LogP
3.21
cLogP
Strain ΔE
18.3 kcal/mol
SASA buried
83%
Lipo contact
63% BSA apolar/total
SASA unbound
532 Ų
Apolar buried
278 Ų

Interaction summary

HB 12 HY 6 PI 2 CLASH 7
Final rank3.544Score-24.601
Inter norm-1.502Intra norm0.330
Top1000noExcludedno
Contacts18H-bonds12
Artifact reasongeometry warning; 6 clashes; 2 protein clashes
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 MET78 SER46 THR74 TYR49

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

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
Jaccard0.84RMSD-
HB strict7Strict recall0.54
HB same residue+role6HB role recall0.55
HB same residue8HB residue recall0.73

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
551 -0.10966209886901078 -1.29964 -25.3355 2 13 0 0.00 0.00 - no Open
532 1.0046581056658084 -1.50673 -28.6964 8 13 0 0.00 0.00 - no Open
558 1.8507984583927155 -0.895968 -16.1192 6 7 0 0.00 0.00 - no Open
548 2.3499413020302247 -1.40164 -21.5647 7 21 0 0.00 0.00 - no Open
536 2.4750002428206046 -1.35939 -27.4286 11 16 0 0.00 0.00 - no Open
542 2.63527126834114 -1.20429 -22.2029 6 11 0 0.00 0.00 - no Open
545 2.800134034659489 -1.54392 -31.1493 11 17 0 0.00 0.00 - no Open
541 3.544151329633376 -1.50159 -24.6005 12 18 16 0.94 0.55 - no Current
539 4.324614488326156 -1.4057 -25.737 10 16 5 0.29 0.18 - no Open
565 4.84275437333706 -1.34595 -23.6881 11 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 -24.601kcal/mol
Ligand efficiency (LE) -1.1715kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.992
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 301.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.21
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 45.73kcal/mol
Minimised FF energy 27.41kcal/mol

SASA & burial

✓ computed
SASA (unbound) 532.0Ų
Total solvent-accessible surface area of free ligand
BSA total 442.5Ų
Buried surface area upon binding
BSA apolar 278.0Ų
Hydrophobic contacts buried
BSA polar 164.5Ų
Polar contacts buried
Fraction buried 83.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 62.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2124.1Ų
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 655.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)