FAIRMol

KB_HAT_187

Pose ID 6886 Compound 922 Pose 112

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_HAT_187

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 high Native strong SASA done
Strain ΔE
23.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.55, H-bond role recall 0.40
Burial
82%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.754 kcal/mol/HA) ✓ Good fit quality (FQ -7.04) ✓ Good H-bonds (3 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ High strain energy (23.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Internal clashes (9)
Score
-20.359
kcal/mol
LE
-0.754
kcal/mol/HA
Fit Quality
-7.04
FQ (Leeson)
HAC
27
heavy atoms
MW
426
Da
LogP
3.34
cLogP
Final rank
1.0237
rank score
Inter norm
-0.922
normalised
Contacts
16
H-bonds 4
Strain ΔE
23.8 kcal/mol
SASA buried
82%
Lipo contact
90% BSA apolar/total
SASA unbound
674 Ų
Apolar buried
501 Ų

Interaction summary

HBD 3 HY 10 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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: permissive.
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 overlap12Native recall0.67
Jaccard0.55RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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
112 1.0237228161835357 -0.921618 -20.3586 4 16 12 0.67 0.40 - no Current
112 1.1484773859344817 -0.881947 -22.294 5 13 0 0.00 0.00 - no Open
107 1.5906811673286758 -1.13802 -30.2193 3 18 0 0.00 0.00 - no Open
116 1.7368687972028278 -0.939455 -24.4564 5 14 0 0.00 0.00 - no Open
125 1.8705548783515578 -0.824677 -19.122 4 22 0 0.00 0.00 - no Open
111 1.9567266273999773 -0.941489 -19.4943 2 20 0 0.00 0.00 - no Open
148 2.1545192277817584 -0.83535 -23.2836 3 14 0 0.00 0.00 - no Open
134 2.3450479455114124 -0.937703 -23.0809 2 20 0 0.00 0.00 - no Open
87 2.657445309836105 -1.16369 -27.7545 7 18 0 0.00 0.00 - no Open
91 2.796280609468839 -1.05791 -24.8275 7 12 1 0.06 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -20.359kcal/mol
Ligand efficiency (LE) -0.7540kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.035
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 426.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.34
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 20.24kcal/mol
Minimised FF energy -3.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 674.5Ų
Total solvent-accessible surface area of free ligand
BSA total 556.7Ų
Buried surface area upon binding
BSA apolar 500.9Ų
Hydrophobic contacts buried
BSA polar 55.8Ų
Polar contacts buried
Fraction buried 82.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2004.6Ų
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 991.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)