FAIRMol

KB_HAT_114

Pose ID 6872 Compound 999 Pose 98

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_114

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 medium Native strong SASA done
Strain ΔE
36.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.50, H-bond role recall 0.40
Burial
91%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.103 kcal/mol/HA) ✓ Good fit quality (FQ -10.64) ✓ Good H-bonds (3 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ Very high strain energy (36.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-33.093
kcal/mol
LE
-1.103
kcal/mol/HA
Fit Quality
-10.64
FQ (Leeson)
HAC
30
heavy atoms
MW
407
Da
LogP
4.37
cLogP
Final rank
3.4682
rank score
Inter norm
-0.829
normalised
Contacts
21
H-bonds 3
Strain ΔE
36.5 kcal/mol
SASA buried
91%
Lipo contact
91% BSA apolar/total
SASA unbound
760 Ų
Apolar buried
634 Ų

Interaction summary

HBD 3 HY 11 PI 5 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 overlap13Native recall0.72
Jaccard0.50RMSD-
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
78 2.3495097114281864 -0.904408 -21.4609 8 19 0 0.00 0.00 - no Open
92 2.864091147420997 -1.26016 -37.4515 7 21 0 0.00 0.00 - no Open
120 3.3139732099751726 -0.931907 -37.2136 5 18 0 0.00 0.00 - no Open
98 3.4681785343771554 -0.82925 -33.093 3 21 13 0.72 0.40 - no Current
53 3.5138179344876916 -0.82574 -30.7847 9 19 0 0.00 0.00 - no Open
131 4.482789258165662 -0.708568 -22.7724 7 12 0 0.00 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 -33.093kcal/mol
Ligand efficiency (LE) -1.1031kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.641
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 406.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.37
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -67.60kcal/mol
Minimised FF energy -104.08kcal/mol

SASA & burial

✓ computed
SASA (unbound) 759.5Ų
Total solvent-accessible surface area of free ligand
BSA total 694.1Ų
Buried surface area upon binding
BSA apolar 633.7Ų
Hydrophobic contacts buried
BSA polar 60.4Ų
Polar contacts buried
Fraction buried 91.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2137.5Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 929.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)