FAIRMol

OHD_ACDS_48

Pose ID 6772 Compound 162 Pose 676

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
T10
L. infantum R5P L. infantum
Ligand OHD_ACDS_48

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
29.5 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.65, Jaccard 0.55, H-bond role recall 0.27
Burial
66%
Hydrophobic fit
77%
Reason: 9 internal clashes
9 intramolecular clashes 45% of hydrophobic surface appears solvent-exposed (10/22 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 (-0.660 kcal/mol/HA) ✓ Good fit quality (FQ -6.43) ✓ Good H-bonds (4 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ High strain energy (29.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-20.453
kcal/mol
LE
-0.660
kcal/mol/HA
Fit Quality
-6.43
FQ (Leeson)
HAC
31
heavy atoms
MW
579
Da
LogP
6.35
cLogP
Final rank
2.9430
rank score
Inter norm
-0.847
normalised
Contacts
14
H-bonds 8
Strain ΔE
29.5 kcal/mol
SASA buried
66%
Lipo contact
77% BSA apolar/total
SASA unbound
699 Ų
Apolar buried
355 Ų

Interaction summary

HBA 4 HY 2 PI 2 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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.

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 strict4Strict recall0.31
HB same residue+role3HB role recall0.27
HB same residue5HB residue recall0.45

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
677 0.26570077956910043 -0.885791 -23.5325 2 14 0 0.00 0.00 - no Open
672 0.3629559646083124 -0.802893 -20.6843 2 19 0 0.00 0.00 - no Open
676 0.42083329674336095 -0.928032 -24.8837 4 17 0 0.00 0.00 - no Open
671 0.5684408136868504 -1.1178 -29.0905 3 18 0 0.00 0.00 - no Open
676 0.6734247715554744 -0.796112 -16.0141 1 13 0 0.00 0.00 - no Open
674 1.2979699011509238 -0.950982 -26.5475 4 18 0 0.00 0.00 - no Open
674 1.6117084338709284 -0.942952 -23.4823 2 18 0 0.00 0.00 - no Open
676 2.0763268099858836 -0.766214 -19.3411 2 17 0 0.00 0.00 - no Open
670 2.261514538977636 -0.928444 -26.3461 9 17 5 0.29 0.18 - no Open
676 2.9430186880760454 -0.847061 -20.4532 8 14 11 0.65 0.27 - no Current
678 2.980461163087676 -0.751605 -18.263 4 15 0 0.00 0.00 - no Open
675 4.309980418082997 -0.733589 -19.98 5 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 -20.453kcal/mol
Ligand efficiency (LE) -0.6598kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.428
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 579.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.35
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 48.35kcal/mol
Minimised FF energy 18.82kcal/mol

SASA & burial

✓ computed
SASA (unbound) 699.2Ų
Total solvent-accessible surface area of free ligand
BSA total 459.7Ų
Buried surface area upon binding
BSA apolar 354.9Ų
Hydrophobic contacts buried
BSA polar 104.8Ų
Polar contacts buried
Fraction buried 65.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2254.4Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 751.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)