FAIRMol

KB_HAT_25

Pose ID 6142 Compound 108 Pose 46

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_HAT_25

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
27.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.71, Jaccard 0.60, H-bond role recall 0.36
Burial
64%
Hydrophobic fit
73%
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 (-0.688 kcal/mol/HA) ✓ Good fit quality (FQ -6.89) ✓ Strong H-bond network (7 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ High strain energy (27.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-23.398
kcal/mol
LE
-0.688
kcal/mol/HA
Fit Quality
-6.89
FQ (Leeson)
HAC
34
heavy atoms
MW
476
Da
LogP
2.21
cLogP
Strain ΔE
27.5 kcal/mol
SASA buried
64%
Lipo contact
73% BSA apolar/total
SASA unbound
779 Ų
Apolar buried
365 Ų

Interaction summary

HB 7 HY 4 PI 3 CLASH 2

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
Final rank5.044Score-23.398
Inter norm-0.805Intra norm0.100
Top1000noExcludedno
Contacts15H-bonds7
Artifact reasongeometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 27.5
Residues
ALA15 ALA16 ALA18 ARG116 ARG140 ARG144 ASN106 CYS72 GLY73 HIS105 HIS14 HIS141 THR74 TYR17 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 overlap12Native recall0.71
Jaccard0.60RMSD-
HB strict4Strict recall0.31
HB same residue+role4HB role recall0.36
HB same residue4HB residue recall0.36

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
116 0.9967124239667426 -0.835107 -24.9422 1 19 0 0.00 0.00 - no Open
145 1.3995751921199313 -0.88415 -27.5642 3 16 0 0.00 0.00 - no Open
182 1.4861130235883124 -0.855269 -26.7745 4 22 0 0.00 0.00 - no Open
140 1.615020829250697 -0.925503 -28.3157 6 17 0 0.00 0.00 - no Open
161 2.662027008092362 -0.751934 -23.4535 3 14 0 0.00 0.00 - no Open
149 3.0092960382301914 -0.757482 -21.0618 2 22 0 0.00 0.00 - no Open
117 3.133913752613804 -0.893126 -27.6382 10 20 5 0.29 0.18 - no Open
92 3.1897154297188073 -0.7343 -24.0617 7 15 0 0.00 0.00 - no Open
109 3.266242765469782 -0.81009 -22.6151 5 16 0 0.00 0.00 - no Open
95 3.6098926606982675 -0.795677 -23.8078 8 16 12 0.71 0.36 - no Open
150 3.6690791561020983 -0.768661 -24.4817 6 18 0 0.00 0.00 - no Open
91 3.8086261390469938 -0.740979 -20.0503 5 21 0 0.00 0.00 - no Open
124 4.692634237226219 -0.64544 -22.9491 7 15 0 0.00 0.00 - no Open
103 4.725842136853786 -0.76159 -22.4824 5 18 0 0.00 0.00 - no Open
118 4.790784883872673 -0.731769 -21.8142 8 17 0 0.00 0.00 - no Open
73 4.7962875837914805 -1.009 -30.2636 11 20 5 0.29 0.27 - no Open
46 5.044122438992116 -0.80531 -23.3978 7 15 12 0.71 0.36 - no Current
87 5.0598912182116695 -0.712441 -22.3133 4 21 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 -23.398kcal/mol
Ligand efficiency (LE) -0.6882kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.886
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 475.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.21
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 101.04kcal/mol
Minimised FF energy 73.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 778.8Ų
Total solvent-accessible surface area of free ligand
BSA total 501.4Ų
Buried surface area upon binding
BSA apolar 364.7Ų
Hydrophobic contacts buried
BSA polar 136.8Ų
Polar contacts buried
Fraction buried 64.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2345.1Ų
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 696.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)