FAIRMol

Z31213085

Pose ID 6455 Compound 3573 Pose 359

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 Z31213085

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
37.2 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.88, Jaccard 0.79, H-bond role recall 0.36
Burial
70%
Hydrophobic fit
89%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes 55% of hydrophobic surface appears solvent-exposed (12/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.768 kcal/mol/HA) ✓ Good fit quality (FQ -7.25) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ Very high strain energy (37.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-21.504
kcal/mol
LE
-0.768
kcal/mol/HA
Fit Quality
-7.25
FQ (Leeson)
HAC
28
heavy atoms
MW
390
Da
LogP
3.81
cLogP
Strain ΔE
37.2 kcal/mol
SASA buried
70%
Lipo contact
89% BSA apolar/total
SASA unbound
671 Ų
Apolar buried
420 Ų

Interaction summary

HB 8 HY 8 PI 1 CLASH 6 ⚠ Exposure 54%

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
⚠️Partial hydrophobic solvent exposure
55% of hydrophobic surface appears solvent-exposed (12/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22 Buried (contacted) 10 Exposed 12 LogP 3.81 H-bonds 8
Exposed fragments: phenyl (4/6 atoms exposed)phenyl (4/5 atoms exposed)phenyl (6/6 atoms exposed)
Final rank5.118Score-21.504
Inter norm-0.899Intra norm0.131
Top1000noExcludedno
Contacts17H-bonds8
Artifact reasongeometry warning; 11 clashes; 3 protein clashes; high strain Δ 37.2
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 MET78 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 overlap15Native recall0.88
Jaccard0.79RMSD-
HB strict4Strict recall0.31
HB same residue+role4HB role recall0.36
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 1.830653708137793 -0.854573 -23.2758 2 15 0 0.00 0.00 - no Open
396 1.8456903992094738 -0.779019 -23.3888 4 12 0 0.00 0.00 - no Open
359 5.118283660172024 -0.898635 -21.5044 8 17 15 0.88 0.36 - 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 -21.504kcal/mol
Ligand efficiency (LE) -0.7680kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.250
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 389.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.81
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 118.93kcal/mol
Minimised FF energy 81.76kcal/mol

SASA & burial

✓ computed
SASA (unbound) 671.2Ų
Total solvent-accessible surface area of free ligand
BSA total 473.1Ų
Buried surface area upon binding
BSA apolar 419.6Ų
Hydrophobic contacts buried
BSA polar 53.5Ų
Polar contacts buried
Fraction buried 70.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2310.7Ų
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 690.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)