FAIRMol

OHD_Leishmania_136

Pose ID 6789 Compound 636 Pose 15

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_136

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
13.6 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.20
Burial
69%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.805 kcal/mol/HA) ✓ Good fit quality (FQ -7.77) ✓ Good H-bonds (4 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (13.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-24.160
kcal/mol
LE
-0.805
kcal/mol/HA
Fit Quality
-7.77
FQ (Leeson)
HAC
30
heavy atoms
MW
400
Da
LogP
2.26
cLogP
Strain ΔE
13.6 kcal/mol
SASA buried
69%
Lipo contact
86% BSA apolar/total
SASA unbound
688 Ų
Apolar buried
411 Ų

Interaction summary

HB 4 HY 24 PI 5 CLASH 5
Final rank4.306Score-24.160
Inter norm-0.797Intra norm-0.009
Top1000noExcludedno
Contacts14H-bonds4
Artifact reasongeometry warning; 16 clashes; 2 protein clashes
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE74 PRO223 VAL187 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 overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
59 1.8077656603314811 -1.33737 -41.1817 8 18 0 0.00 0.00 - no Open
21 1.8167442151259838 -1.3248 -40.6867 9 18 0 0.00 0.00 - no Open
69 2.0383590711769224 -1.31566 -36.354 9 18 0 0.00 0.00 - no Open
18 2.07494107366931 -1.35194 -41.1881 8 18 0 0.00 0.00 - no Open
51 2.4756796252970026 -0.987142 -25.1715 6 16 1 0.06 0.00 - no Open
17 2.659480533179131 -0.988025 -29.206 7 15 1 0.06 0.00 - no Open
72 2.6888440031633536 -0.750575 -21.7979 3 14 0 0.00 0.00 - no Open
17 3.58601093162473 -0.977028 -29.0743 11 20 0 0.00 0.00 - no Open
44 3.8186271411229127 -0.825732 -21.4312 7 17 0 0.00 0.00 - no Open
69 3.822991328266453 -0.994304 -25.3242 10 18 0 0.00 0.00 - no Open
15 3.9945811977562276 -1.07747 -28.4735 11 20 0 0.00 0.00 - no Open
6 4.1125363457515824 -0.789709 -22.5077 7 16 0 0.00 0.00 - no Open
59 4.174917693331722 -0.958177 -28.341 9 18 0 0.00 0.00 - no Open
51 4.210198956266459 -1.07569 -27.4595 10 20 0 0.00 0.00 - no Open
18 4.247291649628563 -0.861737 -21.7221 4 20 0 0.00 0.00 - no Open
77 4.253748462384305 -0.861034 -20.9423 10 20 0 0.00 0.00 - no Open
15 4.305552679508108 -0.796609 -24.1605 4 14 14 0.78 0.20 - no Current
14 4.938291489005273 -0.642126 -17.5617 5 14 0 0.00 0.00 - no Open
67 5.1022653534044835 -0.644701 -19.1146 6 14 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 -24.160kcal/mol
Ligand efficiency (LE) -0.8054kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.769
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.26
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 64.55kcal/mol
Minimised FF energy 50.91kcal/mol

SASA & burial

✓ computed
SASA (unbound) 688.2Ų
Total solvent-accessible surface area of free ligand
BSA total 477.1Ų
Buried surface area upon binding
BSA apolar 410.6Ų
Hydrophobic contacts buried
BSA polar 66.5Ų
Polar contacts buried
Fraction buried 69.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1994.2Ų
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 962.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)