FAIRMol

OHD_MAC_1

Pose ID 6391 Compound 3536 Pose 295

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_MAC_1

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
60.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.55
Burial
59%
Hydrophobic fit
74%
Reason: strain 60.3 kcal/mol
strain ΔE 60.3 kcal/mol 1 protein-contact clashes 76% of hydrophobic surface is solvent-exposed (19/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.631 kcal/mol/HA) ✓ Good fit quality (FQ -6.46) ✓ Strong H-bond network (7 bonds) ✓ Good burial (59% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (60.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-23.358
kcal/mol
LE
-0.631
kcal/mol/HA
Fit Quality
-6.46
FQ (Leeson)
HAC
37
heavy atoms
MW
496
Da
LogP
0.59
cLogP
Final rank
4.3908
rank score
Inter norm
-0.831
normalised
Contacts
18
H-bonds 12
Strain ΔE
60.3 kcal/mol
SASA buried
59%
Lipo contact
74% BSA apolar/total
SASA unbound
795 Ų
Apolar buried
347 Ų

Interaction summary

HBD 1 HBA 6 HY 2 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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
Jaccard0.94RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
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
351 4.277903948405049 -0.788726 -20.028 8 19 1 0.06 0.00 - no Open
295 4.390780823696156 -0.83133 -23.3581 12 18 17 1.00 0.55 - no Current
459 4.650719017959038 -0.754523 -18.6415 7 18 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 -23.358kcal/mol
Ligand efficiency (LE) -0.6313kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.463
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 495.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.59
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 60.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 128.95kcal/mol
Minimised FF energy 68.65kcal/mol

SASA & burial

✓ computed
SASA (unbound) 795.1Ų
Total solvent-accessible surface area of free ligand
BSA total 468.7Ų
Buried surface area upon binding
BSA apolar 347.2Ų
Hydrophobic contacts buried
BSA polar 121.5Ų
Polar contacts buried
Fraction buried 58.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2336.3Ų
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 725.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)