FAIRMol

KB_Leish_75

Pose ID 6895 Compound 967 Pose 121

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
T11
L. infantum SIR2 L. infantum
Ligand KB_Leish_75

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
28.9 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.78, Jaccard 0.64, H-bond role recall 0.40
Burial
78%
Hydrophobic fit
90%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes 48% of hydrophobic surface appears solvent-exposed (12/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.594 kcal/mol/HA) ✓ Good fit quality (FQ -5.90) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ High strain energy (28.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-19.610
kcal/mol
LE
-0.594
kcal/mol/HA
Fit Quality
-5.90
FQ (Leeson)
HAC
33
heavy atoms
MW
456
Da
LogP
2.42
cLogP
Final rank
3.0971
rank score
Inter norm
-0.762
normalised
Contacts
18
H-bonds 3
Strain ΔE
28.9 kcal/mol
SASA buried
78%
Lipo contact
90% BSA apolar/total
SASA unbound
773 Ų
Apolar buried
542 Ų

Interaction summary

HBD 1 HBA 1 HY 8 PI 2 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap14Native recall0.78
Jaccard0.64RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue3HB residue recall0.75

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
153 1.2150235959287612 -1.05482 -32.9605 2 17 0 0.00 0.00 - no Open
151 2.8099851751413043 -0.767188 -23.2037 3 17 0 0.00 0.00 - no Open
121 3.0971385359136208 -0.761701 -19.6105 3 18 14 0.78 0.40 - 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 -19.610kcal/mol
Ligand efficiency (LE) -0.5943kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.896
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 455.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.42
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 73.04kcal/mol
Minimised FF energy 44.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 773.4Ų
Total solvent-accessible surface area of free ligand
BSA total 599.2Ų
Buried surface area upon binding
BSA apolar 542.2Ų
Hydrophobic contacts buried
BSA polar 57.0Ų
Polar contacts buried
Fraction buried 77.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2101.9Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 973.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)