FAIRMol

OHD_Leishmania_216

Pose ID 6790 Compound 574 Pose 16

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_Leishmania_216

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
42.1 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.83, Jaccard 0.62, H-bond role recall 0.60
Burial
81%
Hydrophobic fit
91%
Reason: 7 internal clashes, strain 42.1 kcal/mol
strain ΔE 42.1 kcal/mol 7 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.179 kcal/mol/HA) ✓ Good fit quality (FQ -11.79) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ Extreme strain energy (42.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-40.068
kcal/mol
LE
-1.179
kcal/mol/HA
Fit Quality
-11.79
FQ (Leeson)
HAC
34
heavy atoms
MW
507
Da
LogP
0.02
cLogP
Strain ΔE
42.1 kcal/mol
SASA buried
81%
Lipo contact
91% BSA apolar/total
SASA unbound
815 Ų
Apolar buried
602 Ų

Interaction summary

HB 6 HY 19 PI 1 CLASH 7

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 rank3.218Score-40.068
Inter norm-0.804Intra norm-0.374
Top1000noExcludedno
Contacts21H-bonds6
Artifact reasongeometry warning; 9 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 41.4
Residues
ALA40 ASN125 ASN193 GLN124 GLU192 GLY191 GLY39 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 PRO223 PRO70 THR71 VAL187 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 overlap15Native recall0.83
Jaccard0.62RMSD-
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
19 2.12760785989158 -0.674053 -20.2724 3 22 0 0.00 0.00 - no Open
16 3.217566756165316 -0.804264 -40.0676 6 21 15 0.83 0.60 - no Current
21 3.373265679005148 -0.847987 -30.8527 4 20 0 0.00 0.00 - no Open
19 3.5512641058779364 -0.643719 -29.1109 7 19 0 0.00 0.00 - no Open
7 3.6685424933076622 -0.690631 -36.1449 5 18 0 0.00 0.00 - no Open
7 3.879126022909026 -0.699249 -10.1847 5 16 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 -40.068kcal/mol
Ligand efficiency (LE) -1.1785kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.792
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 507.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.02
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.14kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -363.96kcal/mol
Minimised FF energy -406.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 815.1Ų
Total solvent-accessible surface area of free ligand
BSA total 663.8Ų
Buried surface area upon binding
BSA apolar 602.1Ų
Hydrophobic contacts buried
BSA polar 61.7Ų
Polar contacts buried
Fraction buried 81.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2110.4Ų
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 1015.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)