FAIRMol

KB_Leish_168

Pose ID 6180 Compound 3063 Pose 84

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 KB_Leish_168

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
40.7 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.64
Burial
73%
Hydrophobic fit
74%
Reason: 8 internal clashes
8 protein-contact clashes 8 intramolecular clashes 56% of hydrophobic surface appears solvent-exposed (10/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.554
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.482
ADMET + ECO + DL
ADMETscore (GDS)
0.475
absorption · distr. · metab.
DLscore
0.452
drug-likeness
P(SAFE)
0.48
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.542 kcal/mol/HA) ✓ Good fit quality (FQ -4.99) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (40.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-14.083
kcal/mol
LE
-0.542
kcal/mol/HA
Fit Quality
-4.99
FQ (Leeson)
HAC
26
heavy atoms
MW
371
Da
LogP
3.34
cLogP
Final rank
4.4157
rank score
Inter norm
-0.947
normalised
Contacts
17
H-bonds 14
Strain ΔE
40.7 kcal/mol
SASA buried
73%
Lipo contact
74% BSA apolar/total
SASA unbound
633 Ų
Apolar buried
339 Ų

Interaction summary

HBD 1 HBA 9 HY 2 PI 1 CLASH 8

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict9Strict recall0.69
HB same residue+role7HB role recall0.64
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
161 1.2147299759656007 -1.34277 -27.4702 9 11 0 0.00 0.00 - no Open
120 1.2658358512108203 -1.26799 -32.3875 5 20 0 0.00 0.00 - no Open
95 3.839942609466761 -1.20165 -30.298 7 19 0 0.00 0.00 - no Open
84 4.415693212768591 -0.94729 -14.0833 14 17 16 0.94 0.64 - 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 -14.083kcal/mol
Ligand efficiency (LE) -0.5417kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.991
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 371.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.34
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 40.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 11.64kcal/mol
Minimised FF energy -29.03kcal/mol

SASA & burial

✓ computed
SASA (unbound) 632.9Ų
Total solvent-accessible surface area of free ligand
BSA total 459.4Ų
Buried surface area upon binding
BSA apolar 339.0Ų
Hydrophobic contacts buried
BSA polar 120.4Ų
Polar contacts buried
Fraction buried 72.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2251.0Ų
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 670.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)