FAIRMol

OHD_Leishmania_380

Pose ID 6114 Compound 639 Pose 18

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 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
29.8 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.65, Jaccard 0.55, H-bond role recall 0.27
Burial
69%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 50% of hydrophobic surface appears solvent-exposed (15/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.547 kcal/mol/HA) ✓ Good fit quality (FQ -5.71) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ High strain energy (29.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-21.869
kcal/mol
LE
-0.547
kcal/mol/HA
Fit Quality
-5.71
FQ (Leeson)
HAC
40
heavy atoms
MW
538
Da
LogP
5.13
cLogP
Strain ΔE
29.8 kcal/mol
SASA buried
69%
Lipo contact
73% BSA apolar/total
SASA unbound
768 Ų
Apolar buried
388 Ų

Interaction summary

HB 6 HY 6 PI 2 CLASH 5 ⚠ Exposure 50%
⚠️Partial hydrophobic solvent exposure
50% of hydrophobic surface appears solvent-exposed (15/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 30 Buried (contacted) 15 Exposed 15 LogP 5.13 H-bonds 6
Exposed fragments: phenyl (6/6 atoms exposed)phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)
Final rank4.709Score-21.869
Inter norm-0.661Intra norm0.114
Top1000noExcludedno
Contacts14H-bonds6
Artifact reasongeometry warning; 18 clashes; 2 protein clashes; moderate strain Δ 29.8
Residues
ARG116 ARG140 ARG144 ASN106 GLY73 HIS105 HIS14 HIS141 LEU101 SER46 THR117 THR74 TYR49 VAL97

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

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 overlap11Native recall0.65
Jaccard0.55RMSD-
HB strict3Strict recall0.23
HB same residue+role3HB role recall0.27
HB same residue4HB residue recall0.36

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 0 0.00 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 11 0.65 0.27 - no Current
26 4.853888287172083 -0.702973 -26.167 8 19 4 0.24 0.09 - no Open
25 5.0046255959625645 -0.602508 -21.2208 5 13 0 0.00 0.00 - no Open
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 -21.869kcal/mol
Ligand efficiency (LE) -0.5467kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.710
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) 29.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 143.74kcal/mol
Minimised FF energy 113.90kcal/mol

SASA & burial

✓ computed
SASA (unbound) 768.1Ų
Total solvent-accessible surface area of free ligand
BSA total 529.3Ų
Buried surface area upon binding
BSA apolar 387.8Ų
Hydrophobic contacts buried
BSA polar 141.5Ų
Polar contacts buried
Fraction buried 68.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2265.2Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 684.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)