FAIRMol

OHD_Leishmania_380

Pose ID 6799 Compound 639 Pose 25

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
T11
L. infantum SIR2 L. infantum
Ligand OHD_Leishmania_380

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
31.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.63, H-bond role recall 0.40
Burial
57%
Hydrophobic fit
65%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.530 kcal/mol/HA) ✓ Good fit quality (FQ -5.54) ✓ Good H-bonds (5 bonds) ✓ Good burial (57% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Very high strain energy (31.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (22)
Score
-21.221
kcal/mol
LE
-0.530
kcal/mol/HA
Fit Quality
-5.54
FQ (Leeson)
HAC
40
heavy atoms
MW
538
Da
LogP
5.13
cLogP
Strain ΔE
31.2 kcal/mol
SASA buried
57%
Lipo contact
65% BSA apolar/total
SASA unbound
729 Ų
Apolar buried
272 Ų

Interaction summary

HB 5 HY 24 PI 2 CLASH 4
Final rank5.005Score-21.221
Inter norm-0.603Intra norm0.072
Top1000noExcludedno
Contacts13H-bonds5
Artifact reasongeometry warning; 22 clashes; 2 protein clashes; high strain Δ 31.2
Residues
ASN193 ASP69 GLN220 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 THR71 VAL188 VAL221

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

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 overlap12Native recall0.67
Jaccard0.63RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
34 2.037464332345491 -0.816862 -31.8466 6 16 0 0.00 0.00 - no Open
25 2.378437056644811 -0.79296 -25.1786 11 20 0 0.00 0.00 - no Open
28 3.1939535201530846 -0.720039 -24.3367 8 16 1 0.06 0.00 - no Open
12 3.2679598625087527 -0.927293 -34.1568 6 15 0 0.00 0.00 - no Open
20 3.495100387591973 -0.687709 -25.9631 8 13 0 0.00 0.00 - no Open
26 3.6318101855931193 -0.794213 -29.5742 8 21 0 0.00 0.00 - no Open
25 3.6473712664434346 -0.864399 -31.0091 12 17 0 0.00 0.00 - no Open
11 3.756350175949824 -0.818637 -30.0821 11 18 0 0.00 0.00 - no Open
36 4.328059027755822 -0.664103 -25.5651 8 12 0 0.00 0.00 - no Open
13 4.367243655754057 -0.718582 -25.2048 10 15 0 0.00 0.00 - no Open
30 4.3947619074725255 -0.797581 -32.0325 7 21 0 0.00 0.00 - no Open
27 4.675590440132758 -0.575435 -21.4762 7 13 0 0.00 0.00 - no Open
18 4.709489958919522 -0.661154 -21.8688 6 14 0 0.00 0.00 - no Open
26 4.853888287172083 -0.702973 -26.167 8 19 0 0.00 0.00 - no Open
25 5.0046255959625645 -0.602508 -21.2208 5 13 12 0.67 0.40 - no Current
20 5.305300875417073 -0.744562 -26.4698 11 17 0 0.00 0.00 - no Open
17 5.662829045447725 -0.771959 -29.8084 10 17 0 0.00 0.00 - no Open
12 6.260876601403174 -0.803018 -30.5918 10 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 -21.221kcal/mol
Ligand efficiency (LE) -0.5305kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.541
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 40HA

Physicochemical properties
Molecular weight 538.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.13
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 153.94kcal/mol
Minimised FF energy 122.71kcal/mol

SASA & burial

✓ computed
SASA (unbound) 729.4Ų
Total solvent-accessible surface area of free ligand
BSA total 417.4Ų
Buried surface area upon binding
BSA apolar 271.8Ų
Hydrophobic contacts buried
BSA polar 145.6Ų
Polar contacts buried
Fraction buried 57.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1890.4Ų
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 1013.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)