FAIRMol

OHD_MAC_2

Pose ID 6392 Compound 618 Pose 296

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_MAC_2

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
35.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.89, H-bond role recall 0.45
Burial
63%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.561 kcal/mol/HA) ✓ Good fit quality (FQ -5.70) ✓ Strong H-bond network (12 bonds) ✓ Good burial (63% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Very high strain energy (35.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (19)
Score
-20.186
kcal/mol
LE
-0.561
kcal/mol/HA
Fit Quality
-5.70
FQ (Leeson)
HAC
36
heavy atoms
MW
482
Da
LogP
2.08
cLogP
Strain ΔE
35.8 kcal/mol
SASA buried
63%
Lipo contact
76% BSA apolar/total
SASA unbound
762 Ų
Apolar buried
368 Ų

Interaction summary

HB 12 HY 8 PI 3 CLASH 2

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 rank5.268Score-20.186
Inter norm-0.822Intra norm0.262
Top1000noExcludedno
Contacts19H-bonds12
Artifact reasongeometry warning; 19 clashes; 3 protein clashes; high strain Δ 35.7
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLU138 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 LEU136 THR74 TYR49

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 overlap17Native recall1.00
Jaccard0.89RMSD-
HB strict5Strict recall0.38
HB same residue+role5HB role recall0.45
HB same residue8HB residue recall0.73

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
402 1.3360543400338822 -0.797566 -22.0995 2 20 0 0.00 0.00 - no Open
315 2.7576701700226884 -0.946439 -23.4871 2 14 0 0.00 0.00 - no Open
417 3.9003982083110795 -0.774271 -17.411 3 19 0 0.00 0.00 - no Open
312 4.89468355492629 -0.828 -23.1683 13 18 4 0.24 0.27 - no Open
296 5.2677360520154455 -0.822233 -20.1859 12 19 17 1.00 0.45 - no Current
343 7.089319895143876 -0.746716 -14.6659 8 15 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 -20.186kcal/mol
Ligand efficiency (LE) -0.5607kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.699
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 481.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.08
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 35.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 105.33kcal/mol
Minimised FF energy 69.56kcal/mol

SASA & burial

✓ computed
SASA (unbound) 762.1Ų
Total solvent-accessible surface area of free ligand
BSA total 481.4Ų
Buried surface area upon binding
BSA apolar 367.5Ų
Hydrophobic contacts buried
BSA polar 113.8Ų
Polar contacts buried
Fraction buried 63.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2322.7Ų
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 708.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)