FAIRMol

Z237995644

Pose ID 6683 Compound 285 Pose 587

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 Z237995644

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
13.6 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.76, Jaccard 0.62, H-bond role recall 0.45
Burial
75%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 61% of hydrophobic surface is solvent-exposed (14/23 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.929 kcal/mol/HA) ✓ Good fit quality (FQ -8.96) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Moderate strain (13.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-27.876
kcal/mol
LE
-0.929
kcal/mol/HA
Fit Quality
-8.96
FQ (Leeson)
HAC
30
heavy atoms
MW
413
Da
LogP
5.30
cLogP
Final rank
4.8793
rank score
Inter norm
-1.008
normalised
Contacts
17
H-bonds 7
Strain ΔE
13.6 kcal/mol
SASA buried
75%
Lipo contact
76% BSA apolar/total
SASA unbound
680 Ų
Apolar buried
387 Ų

Interaction summary

HBA 7 HY 2 PI 4 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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 overlap13Native recall0.76
Jaccard0.62RMSD-
HB strict6Strict recall0.46
HB same residue+role5HB role recall0.45
HB same residue5HB residue recall0.45

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
575 1.0399056885554303 -0.751969 -21.6104 1 17 0 0.00 0.00 - no Open
575 1.2383004177190995 -0.879713 -24.9612 3 14 0 0.00 0.00 - no Open
593 1.840988622981869 -0.872435 -23.9498 5 17 0 0.00 0.00 - no Open
601 2.3276582312652585 -0.752765 -24.4998 5 14 0 0.00 0.00 - no Open
574 2.6007481059821833 -0.753229 -21.5097 4 11 0 0.00 0.00 - no Open
599 2.7382383736726044 -1.03726 -27.9313 6 24 0 0.00 0.00 - no Open
594 3.260885981020757 -0.879028 -23.4199 4 16 0 0.00 0.00 - no Open
578 3.268899464166515 -1.08062 -31.5572 7 18 0 0.00 0.00 - no Open
605 4.277421972823018 -0.921936 -26.7502 11 14 0 0.00 0.00 - no Open
587 4.87930352531888 -1.00805 -27.8762 7 17 13 0.76 0.45 - 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 -27.876kcal/mol
Ligand efficiency (LE) -0.9292kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.963
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 413.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.30
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 56.78kcal/mol
Minimised FF energy 43.18kcal/mol

SASA & burial

✓ computed
SASA (unbound) 680.4Ų
Total solvent-accessible surface area of free ligand
BSA total 509.3Ų
Buried surface area upon binding
BSA apolar 386.6Ų
Hydrophobic contacts buried
BSA polar 122.7Ų
Polar contacts buried
Fraction buried 74.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.9%
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 686.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)