FAIRMol

Z73436895

Pose ID 6561 Compound 1054 Pose 465

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 Z73436895

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
19.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.82, H-bond role recall 0.55
Burial
66%
Hydrophobic fit
60%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 53% of hydrophobic surface appears solvent-exposed (10/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.717 kcal/mol/HA) ✓ Good fit quality (FQ -6.77) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (60%) ✗ Moderate strain (19.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-20.068
kcal/mol
LE
-0.717
kcal/mol/HA
Fit Quality
-6.77
FQ (Leeson)
HAC
28
heavy atoms
MW
416
Da
LogP
3.83
cLogP
Final rank
3.6939
rank score
Inter norm
-0.880
normalised
Contacts
14
H-bonds 10
Strain ΔE
19.9 kcal/mol
SASA buried
66%
Lipo contact
60% BSA apolar/total
SASA unbound
668 Ų
Apolar buried
265 Ų

Interaction summary

HBA 9 HY 3 PI 4 CLASH 3

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 overlap14Native recall0.82
Jaccard0.82RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue6HB residue recall0.55

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
500 0.48122871348213075 -0.987448 -17.9475 4 13 0 0.00 0.00 - no Open
101 1.90974584426113 -1.06854 -27.0613 7 14 5 0.29 0.09 - no Open
82 2.385215210300992 -0.913366 -20.2078 14 14 14 0.82 0.55 - no Open
120 2.5639756970476455 -0.948319 -22.461 4 19 0 0.00 0.00 - no Open
465 3.693939310354714 -0.880271 -20.0677 10 14 14 0.82 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 -20.068kcal/mol
Ligand efficiency (LE) -0.7167kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.766
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 415.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.83
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 11.40kcal/mol
Minimised FF energy -8.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 667.5Ų
Total solvent-accessible surface area of free ligand
BSA total 441.2Ų
Buried surface area upon binding
BSA apolar 265.2Ų
Hydrophobic contacts buried
BSA polar 176.1Ų
Polar contacts buried
Fraction buried 66.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2195.5Ų
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 695.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)