FAIRMol

OHD_TB2023_29

Pose ID 6838 Compound 703 Pose 64

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 OHD_TB2023_29

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
40.4 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.56, Jaccard 0.56, H-bond role recall 0.60
Burial
64%
Hydrophobic fit
86%
Reason: 9 internal clashes
9 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.815 kcal/mol/HA) ✓ Good fit quality (FQ -7.78) ✓ Good H-bonds (3 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Extreme strain energy (40.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.644
kcal/mol
LE
-0.815
kcal/mol/HA
Fit Quality
-7.78
FQ (Leeson)
HAC
29
heavy atoms
MW
432
Da
LogP
2.34
cLogP
Strain ΔE
40.4 kcal/mol
SASA buried
64%
Lipo contact
86% BSA apolar/total
SASA unbound
696 Ų
Apolar buried
383 Ų

Interaction summary

HB 3 HY 19 PI 2 CLASH 0

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
No clash · clashes detected for this pose.
Final rank3.576Score-23.644
Inter norm-0.816Intra norm0.001
Top1000noExcludedno
Contacts10H-bonds3
Artifact reasongeometry warning; 9 clashes; 3 protein clashes; high strain Δ 40.4
Residues
GLU192 GLY191 HIS144 HIS222 PHE189 PHE190 PHE74 THR71 VAL188 VAL221

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 overlap10Native recall0.56
Jaccard0.56RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
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
17 0.7372946589621501 -0.887143 -22.9995 2 19 0 0.00 0.00 - no Open
81 0.9579349200817716 -1.09881 -29.6235 3 19 0 0.00 0.00 - no Open
19 2.0782640243944894 -0.816191 -23.5613 3 10 10 0.56 0.60 - no Open
10 2.9017440946503426 -0.77618 -21.7338 3 18 0 0.00 0.00 - no Open
64 3.576103347097307 -0.816316 -23.6441 3 10 10 0.56 0.60 - no Current
44 5.141799551706835 -1.13882 -34.4385 10 19 0 0.00 0.00 - no Open
8 5.142493142434532 -1.13849 -34.3866 10 19 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 -23.644kcal/mol
Ligand efficiency (LE) -0.8153kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.783
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 432.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.34
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 40.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 100.45kcal/mol
Minimised FF energy 60.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 695.7Ų
Total solvent-accessible surface area of free ligand
BSA total 445.3Ų
Buried surface area upon binding
BSA apolar 383.0Ų
Hydrophobic contacts buried
BSA polar 62.2Ų
Polar contacts buried
Fraction buried 64.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1940.6Ų
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 1070.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)